GENERAL INFO

Title: 000299644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2OS
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: -1160.47751366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2135 -2.1722 0.4474 2.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9285 -114.8736 -124.0852 -8.8697 0.1882 -0.5830

JOB |

Energies

Energy Value Units
SCF Done: -1160.47750468 Eh
Zero-point correction 0.232464 Eh
Thermal correction to Energy 0.248570 Eh
Thermal correction to Enthalpy 0.249514 Eh
Thermal correction to Gibbs Free Energy 0.185637 Eh
Sum of electronic and zero-point Energies -1160.245040 Eh
Sum of electronic and thermal Energies -1160.228935 Eh
Sum of electronic and thermal Enthalpies -1160.227991 Eh
Sum of electronic and thermal Free Energies -1160.291867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 2.2107 -0.1927 2.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7856 -114.4804 -124.0768 8.5645 0.1259 0.1216

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