GENERAL INFO

Title: 000164981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 1 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: -1027.91321153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7948 -2.8661 0.3027 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8816 -94.8115 -106.1034 -1.0541 0.1909 -0.9784

JOB |

Energies

Energy Value Units
SCF Done: -1027.91320703 Eh
Zero-point correction 0.183706 Eh
Thermal correction to Energy 0.196188 Eh
Thermal correction to Enthalpy 0.197132 Eh
Thermal correction to Gibbs Free Energy 0.143500 Eh
Sum of electronic and zero-point Energies -1027.729501 Eh
Sum of electronic and thermal Energies -1027.717019 Eh
Sum of electronic and thermal Enthalpies -1027.716075 Eh
Sum of electronic and thermal Free Energies -1027.769707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8223 -2.8648 -0.0195 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9374 -95.3163 -106.1864 0.6381 -0.0008 -0.1245

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