GENERAL INFO

Title: 000270394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NOS2
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: -1463.94661245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7037 -0.7604 0.1026 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8848 -118.7934 -117.0303 -2.1026 -6.0788 -0.3472

JOB |

Energies

Energy Value Units
SCF Done: -1463.94660027 Eh
Zero-point correction 0.189426 Eh
Thermal correction to Energy 0.204676 Eh
Thermal correction to Enthalpy 0.205620 Eh
Thermal correction to Gibbs Free Energy 0.142965 Eh
Sum of electronic and zero-point Energies -1463.757175 Eh
Sum of electronic and thermal Energies -1463.741924 Eh
Sum of electronic and thermal Enthalpies -1463.740980 Eh
Sum of electronic and thermal Free Energies -1463.803635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7143 -0.0915 -0.7366 1.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1013 -117.5330 -118.4282 3.0412 -2.4356 0.1268

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