GENERAL INFO

Title: 000090737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 4 S 2
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: -2087.22650704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0972 -0.5240 2.7394 2.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6470 -171.5664 -181.0859 4.9743 14.1196 -9.7254

JOB |

Energies

Energy Value Units
SCF Done: -2087.22657578 Eh
Zero-point correction 0.354251 Eh
Thermal correction to Energy 0.381378 Eh
Thermal correction to Enthalpy 0.382322 Eh
Thermal correction to Gibbs Free Energy 0.294019 Eh
Sum of electronic and zero-point Energies -2086.872325 Eh
Sum of electronic and thermal Energies -2086.845198 Eh
Sum of electronic and thermal Enthalpies -2086.844254 Eh
Sum of electronic and thermal Free Energies -2086.932557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 1.8506 2.0386 2.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0237 -164.0240 -184.4654 1.7080 -12.2825 2.4927

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