GENERAL INFO

Title: 000074725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.856944968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6859 -0.9108 -0.0018 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9727 -77.4569 -102.0159 -7.6835 -0.0036 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -989.856944021 Eh
Zero-point correction 0.177772 Eh
Thermal correction to Energy 0.188997 Eh
Thermal correction to Enthalpy 0.189941 Eh
Thermal correction to Gibbs Free Energy 0.141157 Eh
Sum of electronic and zero-point Energies -989.679172 Eh
Sum of electronic and thermal Energies -989.667947 Eh
Sum of electronic and thermal Enthalpies -989.667003 Eh
Sum of electronic and thermal Free Energies -989.715787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6927 0.9056 0.0018 1.1401

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8131 -77.3107 -102.0159 7.9055 0.0037 -0.0058

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