GENERAL INFO

Title: 000276707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O2S2
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: -1747.80800020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0124 -1.8779 4.0732 4.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7842 -132.2891 -157.8411 -8.5737 2.1762 7.2528

JOB |

Energies

Energy Value Units
SCF Done: -1747.80802492 Eh
Zero-point correction 0.255337 Eh
Thermal correction to Energy 0.275308 Eh
Thermal correction to Enthalpy 0.276252 Eh
Thermal correction to Gibbs Free Energy 0.205730 Eh
Sum of electronic and zero-point Energies -1747.552688 Eh
Sum of electronic and thermal Energies -1747.532717 Eh
Sum of electronic and thermal Enthalpies -1747.531773 Eh
Sum of electronic and thermal Free Energies -1747.602294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5058 2.0618 -3.8227 4.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6096 -137.5908 -153.0079 6.5339 0.3254 8.4031

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