GENERAL INFO

Title: thifensulfuron-methyl_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430861
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N5O6S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1986.99463520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 5.0213 -2.5489 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6218 -158.4493 -159.8253 10.4423 -2.9316 0.1644

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Energies

Energy Value Units
SCF Done: -1986.99463520 Eh
Zero-point correction 0.269003 Eh
Thermal correction to Energy 0.293439 Eh
Thermal correction to Enthalpy 0.294383 Eh
Thermal correction to Gibbs Free Energy 0.211104 Eh
Sum of electronic and zero-point Energies -1986.725632 Eh
Sum of electronic and thermal Energies -1986.701196 Eh
Sum of electronic and thermal Enthalpies -1986.700252 Eh
Sum of electronic and thermal Free Energies -1986.783532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 5.0213 -2.5489 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6218 -158.4494 -159.8253 10.4423 -2.9316 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -1986.99463520 Eh

Energy Value Units
HF -1986.9946352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 5.0213 -2.5489 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6218 -158.4493 -159.8253 10.4423 -2.9316 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -1986.99463520 Eh

Energy Value Units
HF -1986.9946352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 5.0213 -2.5489 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6218 -158.4493 -159.8253 10.4423 -2.9316 0.1644

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1987.14329401 Eh

Energy Value Units
HF -1987.143294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 4.8975 -2.4045 5.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6660 -157.2844 -158.7177 10.1750 -2.9987 0.2306

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