GENERAL INFO

Title: 000097605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1009.25278548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7394 0.5255 0.2048 0.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9993 -95.0860 -107.3063 2.6615 -1.6537 0.3797

JOB |

Energies

Energy Value Units
SCF Done: -1009.25280569 Eh
Zero-point correction 0.219487 Eh
Thermal correction to Energy 0.232742 Eh
Thermal correction to Enthalpy 0.233687 Eh
Thermal correction to Gibbs Free Energy 0.178687 Eh
Sum of electronic and zero-point Energies -1009.033318 Eh
Sum of electronic and thermal Energies -1009.020063 Eh
Sum of electronic and thermal Enthalpies -1009.019119 Eh
Sum of electronic and thermal Free Energies -1009.074119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7743 -0.4716 0.2072 0.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9106 -94.8584 -107.3420 4.0062 0.8846 -0.7328

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