GENERAL INFO

Title: 000260460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O4S
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: -1270.33944275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2808 5.4193 -0.4163 7.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2126 -96.1991 -129.7915 -35.4373 2.3198 -2.1430

JOB |

Energies

Energy Value Units
SCF Done: -1270.33948513 Eh
Zero-point correction 0.200424 Eh
Thermal correction to Energy 0.218168 Eh
Thermal correction to Enthalpy 0.219112 Eh
Thermal correction to Gibbs Free Energy 0.152502 Eh
Sum of electronic and zero-point Energies -1270.139061 Eh
Sum of electronic and thermal Energies -1270.121317 Eh
Sum of electronic and thermal Enthalpies -1270.120373 Eh
Sum of electronic and thermal Free Energies -1270.186983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5584 -5.1503 -0.0676 7.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2650 -92.4440 -129.9314 -30.1980 -0.1951 0.1536

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