GENERAL INFO

Title: 000285918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4S2
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: -1898.87782569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -4.7525 0.0001 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0929 -119.4592 -167.3502 -0.0406 -18.0607 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1898.87782633 Eh
Zero-point correction 0.277606 Eh
Thermal correction to Energy 0.302483 Eh
Thermal correction to Enthalpy 0.303427 Eh
Thermal correction to Gibbs Free Energy 0.217889 Eh
Sum of electronic and zero-point Energies -1898.600220 Eh
Sum of electronic and thermal Energies -1898.575343 Eh
Sum of electronic and thermal Enthalpies -1898.574399 Eh
Sum of electronic and thermal Free Energies -1898.659938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 4.7525 0.0008 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0601 -118.5419 -167.3830 -0.0018 18.0823 -0.0010

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