GENERAL INFO

Title: 000149050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -738.291413875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8554 -0.8917 -2.1082 4.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7873 -53.2912 -56.4280 -2.5189 5.0258 1.9544

JOB |

Energies

Energy Value Units
SCF Done: -738.291399356 Eh
Zero-point correction 0.102727 Eh
Thermal correction to Energy 0.110262 Eh
Thermal correction to Enthalpy 0.111206 Eh
Thermal correction to Gibbs Free Energy 0.070081 Eh
Sum of electronic and zero-point Energies -738.188673 Eh
Sum of electronic and thermal Energies -738.181137 Eh
Sum of electronic and thermal Enthalpies -738.180193 Eh
Sum of electronic and thermal Free Energies -738.221318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5112 -2.2742 1.6138 4.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7393 -53.2933 -57.8718 -0.2125 3.5651 1.2539

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