GENERAL INFO

Title: 000152886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1349.07950189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8868 -0.0133 -0.0006 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3303 -137.0778 -125.5493 0.0233 0.0083 -3.9222

JOB |

Energies

Energy Value Units
SCF Done: -1349.07950291 Eh
Zero-point correction 0.264015 Eh
Thermal correction to Energy 0.282884 Eh
Thermal correction to Enthalpy 0.283828 Eh
Thermal correction to Gibbs Free Energy 0.215749 Eh
Sum of electronic and zero-point Energies -1348.815488 Eh
Sum of electronic and thermal Energies -1348.796619 Eh
Sum of electronic and thermal Enthalpies -1348.795675 Eh
Sum of electronic and thermal Free Energies -1348.863754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8868 -0.0006 -0.0007 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7049 -137.0647 -125.5625 0.0013 -0.0033 -3.9416

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