GENERAL INFO

Title: 000242605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145922
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: -1027.91952734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2358 1.2689 0.0148 1.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1798 -85.8765 -106.2746 0.7576 0.0362 0.2854

JOB |

Energies

Energy Value Units
SCF Done: -1027.91952734 Eh
Zero-point correction 0.183032 Eh
Thermal correction to Energy 0.195694 Eh
Thermal correction to Enthalpy 0.196638 Eh
Thermal correction to Gibbs Free Energy 0.143056 Eh
Sum of electronic and zero-point Energies -1027.736495 Eh
Sum of electronic and thermal Energies -1027.723833 Eh
Sum of electronic and thermal Enthalpies -1027.722889 Eh
Sum of electronic and thermal Free Energies -1027.776472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2345 -1.2702 -0.0026 1.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1862 -86.2910 -106.2785 0.5479 -0.0189 0.0036

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