GENERAL INFO

Title: 000264103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O4S
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: -1690.19998149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5697 3.0344 0.0062 10.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9950 -183.0090 -175.7595 -1.2123 7.9951 -7.9611

JOB |

Energies

Energy Value Units
SCF Done: -1690.19991669 Eh
Zero-point correction 0.374984 Eh
Thermal correction to Energy 0.398836 Eh
Thermal correction to Enthalpy 0.399780 Eh
Thermal correction to Gibbs Free Energy 0.321244 Eh
Sum of electronic and zero-point Energies -1689.824933 Eh
Sum of electronic and thermal Energies -1689.801081 Eh
Sum of electronic and thermal Enthalpies -1689.800137 Eh
Sum of electronic and thermal Free Energies -1689.878673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4422 3.4496 -0.0304 10.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8145 -182.8282 -174.8263 -0.4903 8.2098 -7.1852

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