GENERAL INFO

Title: 000067045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1343.38249217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5242 1.1498 1.3744 6.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4732 -130.3975 -117.6093 -3.6901 11.8567 -2.4684

JOB |

Energies

Energy Value Units
SCF Done: -1343.38250624 Eh
Zero-point correction 0.174750 Eh
Thermal correction to Energy 0.192761 Eh
Thermal correction to Enthalpy 0.193705 Eh
Thermal correction to Gibbs Free Energy 0.126921 Eh
Sum of electronic and zero-point Energies -1343.207756 Eh
Sum of electronic and thermal Energies -1343.189745 Eh
Sum of electronic and thermal Enthalpies -1343.188801 Eh
Sum of electronic and thermal Free Energies -1343.255585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5249 1.0398 1.4555 6.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9757 -130.6209 -117.8930 -3.2608 11.3817 -1.4102

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