GENERAL INFO

Title: 000286327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O7S
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: -1764.45813904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 6.6475 -0.0094 6.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4055 -192.4661 -172.6981 -0.0007 1.0294 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1764.45815165 Eh
Zero-point correction 0.297879 Eh
Thermal correction to Energy 0.323730 Eh
Thermal correction to Enthalpy 0.324675 Eh
Thermal correction to Gibbs Free Energy 0.239419 Eh
Sum of electronic and zero-point Energies -1764.160273 Eh
Sum of electronic and thermal Energies -1764.134421 Eh
Sum of electronic and thermal Enthalpies -1764.133477 Eh
Sum of electronic and thermal Free Energies -1764.218733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 6.6476 0.0045 6.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3424 -190.8704 -172.7608 0.0016 2.6020 0.0110

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