GENERAL INFO

Title: 000127860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 N 4 O 3 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: -1882.57644404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9829 -4.9267 -10.7520 13.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3548 -201.6199 -212.3202 29.7081 -34.4563 -24.2175

JOB |

Energies

Energy Value Units
SCF Done: -1882.57624664 Eh
Zero-point correction 0.426922 Eh
Thermal correction to Energy 0.457727 Eh
Thermal correction to Enthalpy 0.458672 Eh
Thermal correction to Gibbs Free Energy 0.359981 Eh
Sum of electronic and zero-point Energies -1882.149324 Eh
Sum of electronic and thermal Energies -1882.118519 Eh
Sum of electronic and thermal Enthalpies -1882.117575 Eh
Sum of electronic and thermal Free Energies -1882.216266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7765 2.7897 10.9728 13.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7941 -193.9875 -222.3610 -36.9058 28.9663 -15.2940

Report data Creative Commons License
This HTML file Creative Commons License