GENERAL INFO

Title: 000148945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 2 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: -1538.75000655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1981 -2.5970 2.1512 8.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0790 -148.7213 -158.2812 5.9110 -5.5763 2.7605

JOB |

Energies

Energy Value Units
SCF Done: -1538.74996404 Eh
Zero-point correction 0.340283 Eh
Thermal correction to Energy 0.364838 Eh
Thermal correction to Enthalpy 0.365782 Eh
Thermal correction to Gibbs Free Energy 0.283707 Eh
Sum of electronic and zero-point Energies -1538.409681 Eh
Sum of electronic and thermal Energies -1538.385126 Eh
Sum of electronic and thermal Enthalpies -1538.384182 Eh
Sum of electronic and thermal Free Energies -1538.466258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4127 -1.0439 -2.5920 8.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3371 -148.1368 -159.3297 4.6606 -6.0200 -0.1653

Report data Creative Commons License
This HTML file Creative Commons License