GENERAL INFO

Title: 000171785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1008.04407698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0659 2.4364 -0.0001 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4034 -84.7236 -104.7971 8.2552 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1008.04412763 Eh
Zero-point correction 0.197715 Eh
Thermal correction to Energy 0.209698 Eh
Thermal correction to Enthalpy 0.210642 Eh
Thermal correction to Gibbs Free Energy 0.159412 Eh
Sum of electronic and zero-point Energies -1007.846413 Eh
Sum of electronic and thermal Energies -1007.834429 Eh
Sum of electronic and thermal Enthalpies -1007.833485 Eh
Sum of electronic and thermal Free Energies -1007.884715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1897 -2.2717 0.0001 3.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8597 -83.5290 -104.7978 -6.2648 0.0002 0.0002

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