GENERAL INFO

Title: 000294385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4S
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: -1194.27403034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5779 1.1592 -1.1398 8.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4433 -102.8130 -111.2091 5.0824 10.0817 2.1035

JOB |

Energies

Energy Value Units
SCF Done: -1194.27403079 Eh
Zero-point correction 0.190133 Eh
Thermal correction to Energy 0.207218 Eh
Thermal correction to Enthalpy 0.208163 Eh
Thermal correction to Gibbs Free Energy 0.145215 Eh
Sum of electronic and zero-point Energies -1194.083898 Eh
Sum of electronic and thermal Energies -1194.066812 Eh
Sum of electronic and thermal Enthalpies -1194.065868 Eh
Sum of electronic and thermal Free Energies -1194.128815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5422 1.1482 1.3907 8.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8111 -102.8525 -111.6861 -5.9517 9.5506 -2.1254

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