GENERAL INFO

Title: 000205779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2OS
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: -1274.69505876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8550 -0.0140 -0.1605 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9588 -131.5938 -135.2980 -9.7800 3.7906 -6.3116

JOB |

Energies

Energy Value Units
SCF Done: -1274.69502682 Eh
Zero-point correction 0.251709 Eh
Thermal correction to Energy 0.268013 Eh
Thermal correction to Enthalpy 0.268957 Eh
Thermal correction to Gibbs Free Energy 0.206904 Eh
Sum of electronic and zero-point Energies -1274.443318 Eh
Sum of electronic and thermal Energies -1274.427014 Eh
Sum of electronic and thermal Enthalpies -1274.426070 Eh
Sum of electronic and thermal Free Energies -1274.488123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8580 0.0185 -0.0984 2.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4727 -128.8872 -138.3832 -10.4710 -0.3802 4.1503

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