GENERAL INFO

Title: 000240510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N2O4PS2
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: -2239.68951963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4285 -4.6109 -0.3212 8.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8822 -168.5087 -189.7263 3.7815 6.9108 -13.1643

JOB |

Energies

Energy Value Units
SCF Done: -2239.68950856 Eh
Zero-point correction 0.274102 Eh
Thermal correction to Energy 0.299090 Eh
Thermal correction to Enthalpy 0.300035 Eh
Thermal correction to Gibbs Free Energy 0.213135 Eh
Sum of electronic and zero-point Energies -2239.415406 Eh
Sum of electronic and thermal Energies -2239.390418 Eh
Sum of electronic and thermal Enthalpies -2239.389474 Eh
Sum of electronic and thermal Free Energies -2239.476374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7753 3.0012 2.6622 8.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9341 -180.3094 -174.2970 6.0889 -4.6957 14.9716

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