GENERAL INFO

Title: 000080814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6 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: -1421.88066723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1034 1.3619 1.6934 8.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6722 -143.1788 -130.5640 -2.9250 11.5496 -1.9633

JOB |

Energies

Energy Value Units
SCF Done: -1421.88066888 Eh
Zero-point correction 0.230063 Eh
Thermal correction to Energy 0.251213 Eh
Thermal correction to Enthalpy 0.252158 Eh
Thermal correction to Gibbs Free Energy 0.177660 Eh
Sum of electronic and zero-point Energies -1421.650606 Eh
Sum of electronic and thermal Energies -1421.629456 Eh
Sum of electronic and thermal Enthalpies -1421.628511 Eh
Sum of electronic and thermal Free Energies -1421.703009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1785 1.1975 1.4380 8.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3083 -143.1604 -130.0788 -3.0185 12.4112 -1.7228

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