GENERAL INFO

Title: 000063213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -969.071932886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7792 -2.6126 -0.0001 4.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2959 -89.4555 -91.8454 -7.4973 -0.0003 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -969.071919962 Eh
Zero-point correction 0.183923 Eh
Thermal correction to Energy 0.196060 Eh
Thermal correction to Enthalpy 0.197004 Eh
Thermal correction to Gibbs Free Energy 0.145403 Eh
Sum of electronic and zero-point Energies -968.887996 Eh
Sum of electronic and thermal Energies -968.875860 Eh
Sum of electronic and thermal Enthalpies -968.874916 Eh
Sum of electronic and thermal Free Energies -968.926517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4736 -3.0069 -0.0006 4.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6628 -88.3076 -91.8455 -8.2525 -0.0023 -0.0048

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