GENERAL INFO

Title: 000290161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2OS
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: -1429.27846392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7014 1.3513 -0.2523 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4740 -148.4401 -157.0284 5.1790 4.6077 -3.6914

JOB |

Energies

Energy Value Units
SCF Done: -1429.27848111 Eh
Zero-point correction 0.317204 Eh
Thermal correction to Energy 0.338788 Eh
Thermal correction to Enthalpy 0.339732 Eh
Thermal correction to Gibbs Free Energy 0.263203 Eh
Sum of electronic and zero-point Energies -1428.961277 Eh
Sum of electronic and thermal Energies -1428.939693 Eh
Sum of electronic and thermal Enthalpies -1428.938749 Eh
Sum of electronic and thermal Free Energies -1429.015278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9890 1.9508 0.0647 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0489 -148.3764 -157.9431 4.2584 1.5264 4.4531

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