GENERAL INFO

Title: 000013439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 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: -952.775597729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1656 0.4959 -0.0193 0.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9695 -85.6596 -100.9300 0.2049 0.0821 -0.6325

JOB |

Energies

Energy Value Units
SCF Done: -952.775597604 Eh
Zero-point correction 0.179693 Eh
Thermal correction to Energy 0.191087 Eh
Thermal correction to Enthalpy 0.192031 Eh
Thermal correction to Gibbs Free Energy 0.141236 Eh
Sum of electronic and zero-point Energies -952.595904 Eh
Sum of electronic and thermal Energies -952.584511 Eh
Sum of electronic and thermal Enthalpies -952.583567 Eh
Sum of electronic and thermal Free Energies -952.634362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 -0.4981 -0.0004 0.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9539 -85.7951 -100.9565 -0.0362 -0.0013 -0.0328

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