GENERAL INFO

Title: 000264044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NOS
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: -989.846081689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 0.8718 0.2782 1.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5114 -92.8231 -99.2758 5.5417 -0.8899 1.1195

JOB |

Energies

Energy Value Units
SCF Done: -989.846122943 Eh
Zero-point correction 0.176488 Eh
Thermal correction to Energy 0.189214 Eh
Thermal correction to Enthalpy 0.190158 Eh
Thermal correction to Gibbs Free Energy 0.134517 Eh
Sum of electronic and zero-point Energies -989.669635 Eh
Sum of electronic and thermal Energies -989.656909 Eh
Sum of electronic and thermal Enthalpies -989.655965 Eh
Sum of electronic and thermal Free Energies -989.711606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9271 0.8683 -0.0037 1.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8138 -91.7937 -99.5477 -6.5253 0.1101 0.1976

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