GENERAL INFO

Title: thifensulfuron-methyl_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430858
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: -1986.99194556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9282 4.2599 -4.5581 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3155 -158.5546 -156.7971 14.8910 -4.1319 4.2090

JOB |

Energies

Energy Value Units
SCF Done: -1986.99194556 Eh
Zero-point correction 0.268844 Eh
Thermal correction to Energy 0.293243 Eh
Thermal correction to Enthalpy 0.294187 Eh
Thermal correction to Gibbs Free Energy 0.211894 Eh
Sum of electronic and zero-point Energies -1986.723102 Eh
Sum of electronic and thermal Energies -1986.698702 Eh
Sum of electronic and thermal Enthalpies -1986.697758 Eh
Sum of electronic and thermal Free Energies -1986.780051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9282 4.2599 -4.5581 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3155 -158.5546 -156.7971 14.8910 -4.1319 4.2090

JOB |

Energies

Energy Value Units
SCF Done: -1986.99194556 Eh

Energy Value Units
HF -1986.9919456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9282 4.2599 -4.5581 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3156 -158.5546 -156.7971 14.8910 -4.1319 4.2090

JOB |

Energies

Energy Value Units
SCF Done: -1986.99194556 Eh

Energy Value Units
HF -1986.9919456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9282 4.2599 -4.5581 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3156 -158.5546 -156.7971 14.8910 -4.1319 4.2090

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1987.14099636 Eh

Energy Value Units
HF -1987.1409964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9537 4.1745 -4.3611 6.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1452 -157.4098 -155.9734 14.3660 -4.0683 3.9640

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