GENERAL INFO

Title: 000122609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 4 O 12 S 2
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: -2800.93450749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6419 -7.8020 -1.8516 14.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.8558 -254.7412 -253.2710 -34.5215 6.9315 -7.4542

JOB |

Energies

Energy Value Units
SCF Done: -2800.93453451 Eh
Zero-point correction 0.369814 Eh
Thermal correction to Energy 0.409401 Eh
Thermal correction to Enthalpy 0.410346 Eh
Thermal correction to Gibbs Free Energy 0.290351 Eh
Sum of electronic and zero-point Energies -2800.564720 Eh
Sum of electronic and thermal Energies -2800.525133 Eh
Sum of electronic and thermal Enthalpies -2800.524189 Eh
Sum of electronic and thermal Free Energies -2800.644184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5699 7.3888 3.3736 14.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.6610 -249.7651 -256.5569 34.5140 1.1959 -7.2662

Report data Creative Commons License
This HTML file Creative Commons License