GENERAL INFO

Title: 000080717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 6 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: -1267.31369185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8430 2.5334 0.9434 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9805 -109.4374 -109.3297 -20.5240 -0.3194 -9.4951

JOB |

Energies

Energy Value Units
SCF Done: -1267.31366985 Eh
Zero-point correction 0.164570 Eh
Thermal correction to Energy 0.181827 Eh
Thermal correction to Enthalpy 0.182771 Eh
Thermal correction to Gibbs Free Energy 0.118804 Eh
Sum of electronic and zero-point Energies -1267.149100 Eh
Sum of electronic and thermal Energies -1267.131843 Eh
Sum of electronic and thermal Enthalpies -1267.130899 Eh
Sum of electronic and thermal Free Energies -1267.194866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7800 -2.6144 0.9762 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7369 -106.7802 -110.0000 -21.7794 0.6022 9.6352

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