GENERAL INFO

Title: 000078917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 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: -1577.32053191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 0.3811 -5.2863 5.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9752 -151.1882 -171.8008 2.5052 -22.6958 1.6693

JOB |

Energies

Energy Value Units
SCF Done: -1577.32058293 Eh
Zero-point correction 0.296977 Eh
Thermal correction to Energy 0.319090 Eh
Thermal correction to Enthalpy 0.320034 Eh
Thermal correction to Gibbs Free Energy 0.245092 Eh
Sum of electronic and zero-point Energies -1577.023606 Eh
Sum of electronic and thermal Energies -1577.001493 Eh
Sum of electronic and thermal Enthalpies -1577.000549 Eh
Sum of electronic and thermal Free Energies -1577.075491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3088 0.1216 5.3102 5.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5253 -151.1124 -169.6079 -1.3609 -22.4021 -1.0364

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