GENERAL INFO

Title: 000166475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 4 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: -1842.33251736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1602 -2.5137 -1.1451 6.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2644 -172.0993 -206.3274 22.5657 13.3408 -4.2544

JOB |

Energies

Energy Value Units
SCF Done: -1842.33249116 Eh
Zero-point correction 0.388152 Eh
Thermal correction to Energy 0.418138 Eh
Thermal correction to Enthalpy 0.419082 Eh
Thermal correction to Gibbs Free Energy 0.324272 Eh
Sum of electronic and zero-point Energies -1841.944340 Eh
Sum of electronic and thermal Energies -1841.914353 Eh
Sum of electronic and thermal Enthalpies -1841.913409 Eh
Sum of electronic and thermal Free Energies -1842.008219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1817 -2.5724 0.8666 6.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1405 -172.7419 -205.4186 -22.7266 12.6441 6.1024

Report data Creative Commons License
This HTML file Creative Commons License