GENERAL INFO

Title: 000096708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -1215.04336862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0080 -4.4751 -0.0259 6.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4294 -124.9633 -103.8682 -24.0373 -0.0962 -0.0642

JOB |

Energies

Energy Value Units
SCF Done: -1215.04333137 Eh
Zero-point correction 0.186226 Eh
Thermal correction to Energy 0.202105 Eh
Thermal correction to Enthalpy 0.203049 Eh
Thermal correction to Gibbs Free Energy 0.140705 Eh
Sum of electronic and zero-point Energies -1214.857106 Eh
Sum of electronic and thermal Energies -1214.841227 Eh
Sum of electronic and thermal Enthalpies -1214.840282 Eh
Sum of electronic and thermal Free Energies -1214.902626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8961 -4.5731 -0.0108 6.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9371 -122.7452 -103.8684 24.2483 0.0500 -0.0552

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