GENERAL INFO

Title: 000178432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -1802.10001486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3180 5.2851 -6.2167 8.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7450 -194.9819 -190.1631 12.5526 -18.3781 9.6417

JOB |

Energies

Energy Value Units
SCF Done: -1802.10005528 Eh
Zero-point correction 0.347050 Eh
Thermal correction to Energy 0.373211 Eh
Thermal correction to Enthalpy 0.374155 Eh
Thermal correction to Gibbs Free Energy 0.286971 Eh
Sum of electronic and zero-point Energies -1801.753006 Eh
Sum of electronic and thermal Energies -1801.726845 Eh
Sum of electronic and thermal Enthalpies -1801.725900 Eh
Sum of electronic and thermal Free Energies -1801.813084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2671 5.8497 5.7006 8.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6217 -196.2316 -188.0501 -13.8162 -17.0785 -8.7811

Report data Creative Commons License
This HTML file Creative Commons License