GENERAL INFO

Title: 000071014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46584
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: -989.778892215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.9376 -0.0188 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0536 -94.6477 -99.2411 -0.0003 0.0004 0.4415

JOB |

Energies

Energy Value Units
SCF Done: -989.778867195 Eh
Zero-point correction 0.177318 Eh
Thermal correction to Energy 0.189245 Eh
Thermal correction to Enthalpy 0.190189 Eh
Thermal correction to Gibbs Free Energy 0.139124 Eh
Sum of electronic and zero-point Energies -989.601549 Eh
Sum of electronic and thermal Energies -989.589622 Eh
Sum of electronic and thermal Enthalpies -989.588678 Eh
Sum of electronic and thermal Free Energies -989.639743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.8976 0.6884 5.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0549 -92.7484 -99.4843 0.0000 0.0000 0.6484

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