GENERAL INFO

Title: 000220530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4S
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: -1232.40206194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1771 0.5895 -3.5541 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3343 -123.5065 -119.9389 -2.0767 3.4121 2.0412

JOB |

Energies

Energy Value Units
SCF Done: -1232.40208115 Eh
Zero-point correction 0.197724 Eh
Thermal correction to Energy 0.214552 Eh
Thermal correction to Enthalpy 0.215496 Eh
Thermal correction to Gibbs Free Energy 0.150248 Eh
Sum of electronic and zero-point Energies -1232.204357 Eh
Sum of electronic and thermal Energies -1232.187529 Eh
Sum of electronic and thermal Enthalpies -1232.186585 Eh
Sum of electronic and thermal Free Energies -1232.251833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1643 -0.3354 -3.6057 6.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6686 -123.1041 -119.8378 -1.9957 -4.1988 -2.2204

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