GENERAL INFO

Title: 000071856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 7 S 2
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: -1723.00406060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3260 1.4581 0.0501 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1089 -134.4815 -128.7537 11.3006 16.6315 -3.2721

JOB |

Energies

Energy Value Units
SCF Done: -1723.00405686 Eh
Zero-point correction 0.155919 Eh
Thermal correction to Energy 0.174717 Eh
Thermal correction to Enthalpy 0.175661 Eh
Thermal correction to Gibbs Free Energy 0.108670 Eh
Sum of electronic and zero-point Energies -1722.848138 Eh
Sum of electronic and thermal Energies -1722.829340 Eh
Sum of electronic and thermal Enthalpies -1722.828396 Eh
Sum of electronic and thermal Free Energies -1722.895387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1355 1.7237 0.0800 2.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6018 -130.8474 -129.6116 -14.7897 15.9739 1.5873

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