GENERAL INFO

Title: 000192631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1289.68561933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8345 0.4268 -2.9983 4.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5593 -93.5212 -94.5886 4.0620 8.0585 -2.5429

JOB |

Energies

Energy Value Units
SCF Done: -1289.68560919 Eh
Zero-point correction 0.148011 Eh
Thermal correction to Energy 0.159685 Eh
Thermal correction to Enthalpy 0.160629 Eh
Thermal correction to Gibbs Free Energy 0.108966 Eh
Sum of electronic and zero-point Energies -1289.537598 Eh
Sum of electronic and thermal Energies -1289.525924 Eh
Sum of electronic and thermal Enthalpies -1289.524980 Eh
Sum of electronic and thermal Free Energies -1289.576643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9650 2.6108 1.2648 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2356 -95.0446 -93.2223 -5.7523 0.5539 2.8346

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