GENERAL INFO

Title: 000230981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2S
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: -1008.06080925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4930 -1.2496 0.0823 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5992 -87.7198 -108.2422 3.7842 -0.3971 -1.4034

JOB |

Energies

Energy Value Units
SCF Done: -1008.06079129 Eh
Zero-point correction 0.196475 Eh
Thermal correction to Energy 0.209071 Eh
Thermal correction to Enthalpy 0.210015 Eh
Thermal correction to Gibbs Free Energy 0.156435 Eh
Sum of electronic and zero-point Energies -1007.864316 Eh
Sum of electronic and thermal Energies -1007.851720 Eh
Sum of electronic and thermal Enthalpies -1007.850776 Eh
Sum of electronic and thermal Free Energies -1007.904356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 -1.2649 -0.0019 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7170 -87.8148 -108.3383 3.9781 -0.0073 -0.0144

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