GENERAL INFO

Title: 000237499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NS
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: -1031.27168920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 0.2361 -0.4959 0.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2193 -98.2994 -105.5927 -5.9734 -7.3660 0.6853

JOB |

Energies

Energy Value Units
SCF Done: -1031.27168902 Eh
Zero-point correction 0.235524 Eh
Thermal correction to Energy 0.249620 Eh
Thermal correction to Enthalpy 0.250564 Eh
Thermal correction to Gibbs Free Energy 0.191442 Eh
Sum of electronic and zero-point Energies -1031.036166 Eh
Sum of electronic and thermal Energies -1031.022069 Eh
Sum of electronic and thermal Enthalpies -1031.021125 Eh
Sum of electronic and thermal Free Energies -1031.080247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 -0.2533 -0.4887 0.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1833 -98.5159 -105.5760 -5.7634 7.5384 -0.9488

Report data Creative Commons License
This HTML file Creative Commons License