GENERAL INFO

Title: 000104454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 2 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: -930.007644833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3781 -1.4408 0.9850 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8834 -66.2682 -85.1480 -7.3625 -1.3145 3.0926

JOB |

Energies

Energy Value Units
SCF Done: -930.007637601 Eh
Zero-point correction 0.166771 Eh
Thermal correction to Energy 0.179935 Eh
Thermal correction to Enthalpy 0.180880 Eh
Thermal correction to Gibbs Free Energy 0.124874 Eh
Sum of electronic and zero-point Energies -929.840866 Eh
Sum of electronic and thermal Energies -929.827702 Eh
Sum of electronic and thermal Enthalpies -929.826758 Eh
Sum of electronic and thermal Free Energies -929.882763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 1.4860 -0.9408 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6782 -65.4433 -84.8847 7.4861 1.5181 3.5673

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