GENERAL INFO

Title: 000275684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5S
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: -1383.53635777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7567 -0.7909 1.4711 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2648 -135.7273 -132.0723 -3.5031 -7.8272 -2.9083

JOB |

Energies

Energy Value Units
SCF Done: -1383.53635157 Eh
Zero-point correction 0.211486 Eh
Thermal correction to Energy 0.230358 Eh
Thermal correction to Enthalpy 0.231302 Eh
Thermal correction to Gibbs Free Energy 0.161044 Eh
Sum of electronic and zero-point Energies -1383.324866 Eh
Sum of electronic and thermal Energies -1383.305994 Eh
Sum of electronic and thermal Enthalpies -1383.305050 Eh
Sum of electronic and thermal Free Energies -1383.375308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7524 -0.6292 -1.5577 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2169 -136.3562 -131.3439 4.4685 -7.5367 2.4021

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