GENERAL INFO

Title: 000247070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14NPS
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: -1334.92129027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 -1.1256 3.5547 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9821 -109.8936 -115.5179 1.2217 -1.9437 6.9582

JOB |

Energies

Energy Value Units
SCF Done: -1334.92125227 Eh
Zero-point correction 0.240808 Eh
Thermal correction to Energy 0.256816 Eh
Thermal correction to Enthalpy 0.257760 Eh
Thermal correction to Gibbs Free Energy 0.195569 Eh
Sum of electronic and zero-point Energies -1334.680444 Eh
Sum of electronic and thermal Energies -1334.664436 Eh
Sum of electronic and thermal Enthalpies -1334.663492 Eh
Sum of electronic and thermal Free Energies -1334.725684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -2.1023 -3.1103 3.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7096 -113.3645 -110.4654 0.0424 0.1770 -6.5235

Report data Creative Commons License
This HTML file Creative Commons License