GENERAL INFO

Title: 000141961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -836.793985728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 0.2607 0.0004 1.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7416 -54.0863 -72.3240 3.7728 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -836.793987386 Eh
Zero-point correction 0.143498 Eh
Thermal correction to Energy 0.152601 Eh
Thermal correction to Enthalpy 0.153545 Eh
Thermal correction to Gibbs Free Energy 0.109367 Eh
Sum of electronic and zero-point Energies -836.650489 Eh
Sum of electronic and thermal Energies -836.641386 Eh
Sum of electronic and thermal Enthalpies -836.640442 Eh
Sum of electronic and thermal Free Energies -836.684620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1251 1.0887 0.0000 1.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5133 -53.3096 -72.3237 -5.2931 0.0004 0.0002

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