GENERAL INFO

Title: 000069052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -987.531384573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4481 -0.3682 0.0994 5.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4203 -66.3036 -99.8510 1.2845 -0.2732 -0.9220

JOB |

Energies

Energy Value Units
SCF Done: -987.531428938 Eh
Zero-point correction 0.146708 Eh
Thermal correction to Energy 0.157903 Eh
Thermal correction to Enthalpy 0.158847 Eh
Thermal correction to Gibbs Free Energy 0.109756 Eh
Sum of electronic and zero-point Energies -987.384721 Eh
Sum of electronic and thermal Energies -987.373526 Eh
Sum of electronic and thermal Enthalpies -987.372582 Eh
Sum of electronic and thermal Free Energies -987.421673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4596 -0.1380 0.0009 5.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2446 -66.3258 -99.8689 1.8526 0.0023 -0.0144

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