GENERAL INFO

Title: 000177145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1117.05031016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5889 1.4568 2.2609 7.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4204 -63.4051 -99.9503 1.0702 10.2446 1.7230

JOB |

Energies

Energy Value Units
SCF Done: -1117.05030711 Eh
Zero-point correction 0.152705 Eh
Thermal correction to Energy 0.167014 Eh
Thermal correction to Enthalpy 0.167958 Eh
Thermal correction to Gibbs Free Energy 0.111729 Eh
Sum of electronic and zero-point Energies -1116.897602 Eh
Sum of electronic and thermal Energies -1116.883294 Eh
Sum of electronic and thermal Enthalpies -1116.882349 Eh
Sum of electronic and thermal Free Energies -1116.938578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9165 -0.8152 2.1718 8.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6342 -62.8932 -100.6245 0.6453 -9.0096 -1.3841

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