GENERAL INFO

Title: 000063612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: -1810.07614716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3666 0.1832 2.5621 2.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0180 -209.0901 -202.3618 14.7605 -1.2128 -24.7418

JOB |

Energies

Energy Value Units
SCF Done: -1810.07601195 Eh
Zero-point correction 0.474170 Eh
Thermal correction to Energy 0.503921 Eh
Thermal correction to Enthalpy 0.504865 Eh
Thermal correction to Gibbs Free Energy 0.409391 Eh
Sum of electronic and zero-point Energies -1809.601842 Eh
Sum of electronic and thermal Energies -1809.572091 Eh
Sum of electronic and thermal Enthalpies -1809.571147 Eh
Sum of electronic and thermal Free Energies -1809.666620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1058 -1.9736 -1.6820 2.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6513 -177.2808 -228.0006 -4.4940 12.2752 -6.3235

Report data Creative Commons License
This HTML file Creative Commons License