GENERAL INFO

Title: 000117610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 S 2
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: -1406.03218972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6809 -3.2692 0.0003 4.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3063 -108.7124 -109.3562 12.1771 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1406.03218353 Eh
Zero-point correction 0.196401 Eh
Thermal correction to Energy 0.211269 Eh
Thermal correction to Enthalpy 0.212214 Eh
Thermal correction to Gibbs Free Energy 0.151915 Eh
Sum of electronic and zero-point Energies -1405.835782 Eh
Sum of electronic and thermal Energies -1405.820914 Eh
Sum of electronic and thermal Enthalpies -1405.819970 Eh
Sum of electronic and thermal Free Energies -1405.880269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 3.1441 -0.0003 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9374 -108.2580 -109.3563 -11.6428 -0.0001 -0.0004

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