GENERAL INFO

Title: orthosulfamuron_CONF437_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431116
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20N6O6S
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: -1800.25607590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8608 5.3811 0.7224 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3160 -161.2713 -179.5400 -7.6931 -2.4017 -6.4980

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607590 Eh
Zero-point correction 0.377964 Eh
Thermal correction to Energy 0.405665 Eh
Thermal correction to Enthalpy 0.406609 Eh
Thermal correction to Gibbs Free Energy 0.319399 Eh
Sum of electronic and zero-point Energies -1799.878112 Eh
Sum of electronic and thermal Energies -1799.850411 Eh
Sum of electronic and thermal Enthalpies -1799.849467 Eh
Sum of electronic and thermal Free Energies -1799.936677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8608 5.3811 0.7224 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3160 -161.2714 -179.5400 -7.6931 -2.4017 -6.4980

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607590 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8608 5.3811 0.7224 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3160 -161.2713 -179.5400 -7.6931 -2.4017 -6.4980

JOB |

Energies

Energy Value Units
SCF Done: -1800.25607590 Eh

Energy Value Units
HF -1800.2560759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8608 5.3811 0.7224 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3160 -161.2713 -179.5400 -7.6931 -2.4017 -6.4980

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1800.41339788 Eh

Energy Value Units
HF -1800.4133979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7512 5.1509 0.7446 9.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1399 -160.6333 -178.4532 -7.6192 -2.2493 -6.2444

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