GENERAL INFO

Title: 000289139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NS
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: -1069.35468345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8524 -2.1443 -0.5626 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6224 -99.6885 -119.4515 3.0794 0.4144 -2.6962

JOB |

Energies

Energy Value Units
SCF Done: -1069.35468537 Eh
Zero-point correction 0.242304 Eh
Thermal correction to Energy 0.256149 Eh
Thermal correction to Enthalpy 0.257093 Eh
Thermal correction to Gibbs Free Energy 0.201667 Eh
Sum of electronic and zero-point Energies -1069.112382 Eh
Sum of electronic and thermal Energies -1069.098537 Eh
Sum of electronic and thermal Enthalpies -1069.097592 Eh
Sum of electronic and thermal Free Energies -1069.153018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 -2.1824 0.4726 2.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9766 -99.1470 -119.1648 -2.9446 0.3611 3.4004

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