GENERAL INFO

Title: 000289137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NOS
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: -1144.48005602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6797 3.5781 0.4695 3.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0065 -99.7087 -124.8140 4.5875 -2.0148 -2.7459

JOB |

Energies

Energy Value Units
SCF Done: -1144.48006167 Eh
Zero-point correction 0.246729 Eh
Thermal correction to Energy 0.262267 Eh
Thermal correction to Enthalpy 0.263211 Eh
Thermal correction to Gibbs Free Energy 0.203940 Eh
Sum of electronic and zero-point Energies -1144.233333 Eh
Sum of electronic and thermal Energies -1144.217794 Eh
Sum of electronic and thermal Enthalpies -1144.216850 Eh
Sum of electronic and thermal Free Energies -1144.276121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9395 -3.5296 0.3790 3.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1499 -99.8808 -124.6256 5.6742 2.3519 3.0614

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