GENERAL INFO

Title: 000154606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1270.47826731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7690 1.4326 0.1013 4.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9923 -118.9288 -119.8293 -7.4808 -0.2865 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -1270.47827059 Eh
Zero-point correction 0.203846 Eh
Thermal correction to Energy 0.221171 Eh
Thermal correction to Enthalpy 0.222115 Eh
Thermal correction to Gibbs Free Energy 0.155981 Eh
Sum of electronic and zero-point Energies -1270.274424 Eh
Sum of electronic and thermal Energies -1270.257100 Eh
Sum of electronic and thermal Enthalpies -1270.256155 Eh
Sum of electronic and thermal Free Energies -1270.322289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7555 -1.4801 -0.0172 4.9805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5470 -119.3282 -119.8211 -7.5839 -0.1050 0.0257

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