GENERAL INFO

Title: 000096027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 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: -1236.79863670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2204 -0.0740 0.5071 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8986 -90.5558 -87.0522 -10.4544 3.7257 0.4939

JOB |

Energies

Energy Value Units
SCF Done: -1236.79861665 Eh
Zero-point correction 0.170946 Eh
Thermal correction to Energy 0.184538 Eh
Thermal correction to Enthalpy 0.185482 Eh
Thermal correction to Gibbs Free Energy 0.130063 Eh
Sum of electronic and zero-point Energies -1236.627671 Eh
Sum of electronic and thermal Energies -1236.614079 Eh
Sum of electronic and thermal Enthalpies -1236.613135 Eh
Sum of electronic and thermal Free Energies -1236.668554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2055 0.0195 0.5989 3.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5082 -90.4045 -86.9629 -9.4938 -5.0590 -0.6886

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