GENERAL INFO

Title: 000242571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145943
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: -1046.09397592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2602 -1.4743 -0.5290 1.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9833 -106.4639 -101.9796 10.4761 4.9920 -0.7894

JOB |

Energies

Energy Value Units
SCF Done: -1046.09399057 Eh
Zero-point correction 0.200841 Eh
Thermal correction to Energy 0.214304 Eh
Thermal correction to Enthalpy 0.215248 Eh
Thermal correction to Gibbs Free Energy 0.157970 Eh
Sum of electronic and zero-point Energies -1045.893150 Eh
Sum of electronic and thermal Energies -1045.879687 Eh
Sum of electronic and thermal Enthalpies -1045.878742 Eh
Sum of electronic and thermal Free Energies -1045.936021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1933 -1.5761 0.0041 1.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0011 -107.9006 -102.0627 -10.7312 -0.1785 -0.3822

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