GENERAL INFO

Title: 000239997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2S
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: -1124.60354545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4098 -1.4381 0.5559 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0151 -113.9236 -118.6645 -0.1201 -0.6121 1.2402

JOB |

Energies

Energy Value Units
SCF Done: -1124.60354444 Eh
Zero-point correction 0.257445 Eh
Thermal correction to Energy 0.273973 Eh
Thermal correction to Enthalpy 0.274917 Eh
Thermal correction to Gibbs Free Energy 0.207721 Eh
Sum of electronic and zero-point Energies -1124.346099 Eh
Sum of electronic and thermal Energies -1124.329572 Eh
Sum of electronic and thermal Enthalpies -1124.328627 Eh
Sum of electronic and thermal Free Energies -1124.395823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4090 -1.4717 0.4610 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9156 -114.3005 -118.4971 0.0913 -0.6670 1.5888

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