GENERAL INFO

Title: 000075046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 2 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: -910.405624678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6418 -3.3494 -0.3133 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5872 -75.2563 -77.6301 3.3820 0.1539 0.1340

JOB |

Energies

Energy Value Units
SCF Done: -910.405619246 Eh
Zero-point correction 0.113131 Eh
Thermal correction to Energy 0.123713 Eh
Thermal correction to Enthalpy 0.124657 Eh
Thermal correction to Gibbs Free Energy 0.074553 Eh
Sum of electronic and zero-point Energies -910.292488 Eh
Sum of electronic and thermal Energies -910.281906 Eh
Sum of electronic and thermal Enthalpies -910.280962 Eh
Sum of electronic and thermal Free Energies -910.331066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0772 2.9708 -0.0057 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8879 -73.7171 -77.6425 1.3623 0.0394 0.0065

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