GENERAL INFO

Title: 000008337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6 S 2
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: -1819.72401624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 -6.5300 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6740 -133.0826 -159.8498 20.9058 -0.0044 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1819.72387432 Eh
Zero-point correction 0.229692 Eh
Thermal correction to Energy 0.253335 Eh
Thermal correction to Enthalpy 0.254279 Eh
Thermal correction to Gibbs Free Energy 0.176335 Eh
Sum of electronic and zero-point Energies -1819.494182 Eh
Sum of electronic and thermal Energies -1819.470540 Eh
Sum of electronic and thermal Enthalpies -1819.469595 Eh
Sum of electronic and thermal Free Energies -1819.547539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 -6.5303 6.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4197 -120.3397 -159.0221 28.7769 -0.0039 -0.0021

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