GENERAL INFO

Title: 000117983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 1 S 2
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: -1328.84387553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6203 3.4240 1.2052 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5289 -97.8000 -95.0028 -10.5753 -0.0794 -2.7544

JOB |

Energies

Energy Value Units
SCF Done: -1328.84390351 Eh
Zero-point correction 0.173702 Eh
Thermal correction to Energy 0.187894 Eh
Thermal correction to Enthalpy 0.188838 Eh
Thermal correction to Gibbs Free Energy 0.132029 Eh
Sum of electronic and zero-point Energies -1328.670201 Eh
Sum of electronic and thermal Energies -1328.656010 Eh
Sum of electronic and thermal Enthalpies -1328.655066 Eh
Sum of electronic and thermal Free Energies -1328.711874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6026 3.0424 2.0120 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3687 -96.3297 -96.1568 -9.2723 -1.9071 -2.7236

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