GENERAL INFO

Title: 000206973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O4S
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: -1653.43687868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0529 4.0713 3.8640 5.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5565 -176.4260 -169.0937 20.5521 0.9124 -1.4064

JOB |

Energies

Energy Value Units
SCF Done: -1653.43686615 Eh
Zero-point correction 0.305955 Eh
Thermal correction to Energy 0.330118 Eh
Thermal correction to Enthalpy 0.331063 Eh
Thermal correction to Gibbs Free Energy 0.246633 Eh
Sum of electronic and zero-point Energies -1653.130911 Eh
Sum of electronic and thermal Energies -1653.106748 Eh
Sum of electronic and thermal Enthalpies -1653.105804 Eh
Sum of electronic and thermal Free Energies -1653.190234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8113 -3.1020 4.7260 5.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1404 -173.8220 -169.0542 22.1491 -7.7988 1.7767

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