GENERAL INFO

Title: 000206009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2S
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: -972.380326964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 -3.2644 -0.3996 3.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0328 -92.9431 -95.5983 -11.2782 -7.3395 -0.3301

JOB |

Energies

Energy Value Units
SCF Done: -972.380344792 Eh
Zero-point correction 0.233061 Eh
Thermal correction to Energy 0.247952 Eh
Thermal correction to Enthalpy 0.248896 Eh
Thermal correction to Gibbs Free Energy 0.186920 Eh
Sum of electronic and zero-point Energies -972.147284 Eh
Sum of electronic and thermal Energies -972.132393 Eh
Sum of electronic and thermal Enthalpies -972.131449 Eh
Sum of electronic and thermal Free Energies -972.193425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8442 3.3201 0.1869 3.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0377 -92.8255 -95.3484 -12.4099 5.4604 0.4111

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