GENERAL INFO

Title: 000239998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O4S
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: -1501.37332739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2175 -3.4227 1.0407 4.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5595 -146.4123 -155.9605 13.0883 -2.9247 -5.2557

JOB |

Energies

Energy Value Units
SCF Done: -1501.37337427 Eh
Zero-point correction 0.286136 Eh
Thermal correction to Energy 0.307915 Eh
Thermal correction to Enthalpy 0.308859 Eh
Thermal correction to Gibbs Free Energy 0.232217 Eh
Sum of electronic and zero-point Energies -1501.087238 Eh
Sum of electronic and thermal Energies -1501.065460 Eh
Sum of electronic and thermal Enthalpies -1501.064516 Eh
Sum of electronic and thermal Free Energies -1501.141157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3430 -3.4396 0.3777 4.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3200 -144.3187 -156.8661 13.9697 -4.1001 -4.6980

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