GENERAL INFO

Title: 000104392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -1325.62416400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7582 1.3260 7.3467 8.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8181 -137.4078 -119.7111 -21.4616 9.5662 -6.3609

JOB |

Energies

Energy Value Units
SCF Done: -1325.62418199 Eh
Zero-point correction 0.218536 Eh
Thermal correction to Energy 0.236997 Eh
Thermal correction to Enthalpy 0.237941 Eh
Thermal correction to Gibbs Free Energy 0.169101 Eh
Sum of electronic and zero-point Energies -1325.405646 Eh
Sum of electronic and thermal Energies -1325.387185 Eh
Sum of electronic and thermal Enthalpies -1325.386241 Eh
Sum of electronic and thermal Free Energies -1325.455081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9415 1.0652 7.2929 8.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8195 -134.5288 -119.4374 -22.1595 9.4105 -5.6231

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