GENERAL INFO

Title: 000056808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 1 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: -1864.08721694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8289 -6.8434 3.2154 7.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9818 -177.6598 -177.2330 -0.7583 -6.9305 1.7843

JOB |

Energies

Energy Value Units
SCF Done: -1864.08719579 Eh
Zero-point correction 0.382826 Eh
Thermal correction to Energy 0.409279 Eh
Thermal correction to Enthalpy 0.410224 Eh
Thermal correction to Gibbs Free Energy 0.322374 Eh
Sum of electronic and zero-point Energies -1863.704370 Eh
Sum of electronic and thermal Energies -1863.677916 Eh
Sum of electronic and thermal Enthalpies -1863.676972 Eh
Sum of electronic and thermal Free Energies -1863.764822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3104 7.4252 -0.2022 7.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1874 -176.4710 -176.4860 -4.3972 3.3113 0.0786

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