GENERAL INFO

Title: 000063252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 4 O 1 S 1
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: -1464.95159691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3762 0.0452 0.4614 4.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7181 -165.9816 -151.2147 -11.3032 7.1822 5.9673

JOB |

Energies

Energy Value Units
SCF Done: -1464.95159805 Eh
Zero-point correction 0.361600 Eh
Thermal correction to Energy 0.384995 Eh
Thermal correction to Enthalpy 0.385939 Eh
Thermal correction to Gibbs Free Energy 0.306123 Eh
Sum of electronic and zero-point Energies -1464.589998 Eh
Sum of electronic and thermal Energies -1464.566603 Eh
Sum of electronic and thermal Enthalpies -1464.565659 Eh
Sum of electronic and thermal Free Energies -1464.645475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3432 -0.6101 -0.3522 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7315 -163.5583 -155.5184 5.2064 -8.4052 9.8996

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