GENERAL INFO

Title: 000298603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NOS
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: -1027.87102076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0527 4.5468 -0.3686 5.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2635 -93.4455 -103.2290 -14.8905 1.6626 0.9792

JOB |

Energies

Energy Value Units
SCF Done: -1027.87102506 Eh
Zero-point correction 0.184290 Eh
Thermal correction to Energy 0.196189 Eh
Thermal correction to Enthalpy 0.197133 Eh
Thermal correction to Gibbs Free Energy 0.146065 Eh
Sum of electronic and zero-point Energies -1027.686735 Eh
Sum of electronic and thermal Energies -1027.674836 Eh
Sum of electronic and thermal Enthalpies -1027.673892 Eh
Sum of electronic and thermal Free Energies -1027.724960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9392 4.6188 0.3968 5.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5688 -93.1237 -103.2376 14.6532 1.8217 -0.8703

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