GENERAL INFO

Title: 000093325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 3 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: -1040.66663459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2401 3.6756 -2.4136 9.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6692 -92.9675 -89.8082 -8.5727 -8.5400 -4.9248

JOB |

Energies

Energy Value Units
SCF Done: -1040.66663919 Eh
Zero-point correction 0.130025 Eh
Thermal correction to Energy 0.143416 Eh
Thermal correction to Enthalpy 0.144360 Eh
Thermal correction to Gibbs Free Energy 0.088688 Eh
Sum of electronic and zero-point Energies -1040.536615 Eh
Sum of electronic and thermal Energies -1040.523223 Eh
Sum of electronic and thermal Enthalpies -1040.522279 Eh
Sum of electronic and thermal Free Energies -1040.577951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0384 -4.2447 -2.1460 9.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8678 -91.7678 -91.8959 -7.3892 9.8939 4.5690

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