GENERAL INFO

Title: 000104104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 5 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: -1344.44106974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5768 -6.8228 -0.9744 6.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4995 -114.4075 -125.3072 -1.0487 -9.6294 -3.6709

JOB |

Energies

Energy Value Units
SCF Done: -1344.44107967 Eh
Zero-point correction 0.187348 Eh
Thermal correction to Energy 0.204415 Eh
Thermal correction to Enthalpy 0.205359 Eh
Thermal correction to Gibbs Free Energy 0.142722 Eh
Sum of electronic and zero-point Energies -1344.253731 Eh
Sum of electronic and thermal Energies -1344.236665 Eh
Sum of electronic and thermal Enthalpies -1344.235721 Eh
Sum of electronic and thermal Free Energies -1344.298358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3973 6.7912 1.2467 6.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5055 -113.6871 -125.9440 -2.1856 9.5166 -3.1609

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