GENERAL INFO

Title: 000101288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 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: -1006.86409517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7708 -0.3671 -0.0001 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1342 -89.5853 -106.0286 -0.7698 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1006.86409038 Eh
Zero-point correction 0.174857 Eh
Thermal correction to Energy 0.186755 Eh
Thermal correction to Enthalpy 0.187699 Eh
Thermal correction to Gibbs Free Energy 0.137235 Eh
Sum of electronic and zero-point Energies -1006.689233 Eh
Sum of electronic and thermal Energies -1006.677336 Eh
Sum of electronic and thermal Enthalpies -1006.676392 Eh
Sum of electronic and thermal Free Energies -1006.726856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7930 -0.2363 -0.0001 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2068 -89.6140 -106.0285 1.3818 -0.0007 -0.0002

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