GENERAL INFO

Title: 000220169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2S
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: -1046.06742652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4702 -4.4370 -0.3264 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9317 -110.7521 -101.1077 2.2903 -7.5718 -1.2986

JOB |

Energies

Energy Value Units
SCF Done: -1046.06748580 Eh
Zero-point correction 0.199915 Eh
Thermal correction to Energy 0.213599 Eh
Thermal correction to Enthalpy 0.214543 Eh
Thermal correction to Gibbs Free Energy 0.157992 Eh
Sum of electronic and zero-point Energies -1045.867571 Eh
Sum of electronic and thermal Energies -1045.853887 Eh
Sum of electronic and thermal Enthalpies -1045.852943 Eh
Sum of electronic and thermal Free Energies -1045.909494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8250 -4.6123 0.0534 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6728 -109.6114 -104.1992 0.2661 -5.9704 0.2505

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