GENERAL INFO

Title: 000052853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 P 1 S 2
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: -1585.53533398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1970 1.0386 -0.7930 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4003 -105.1401 -119.0816 8.7989 -3.2779 -3.8320

JOB |

Energies

Energy Value Units
SCF Done: -1585.53523508 Eh
Zero-point correction 0.307591 Eh
Thermal correction to Energy 0.326900 Eh
Thermal correction to Enthalpy 0.327844 Eh
Thermal correction to Gibbs Free Energy 0.256647 Eh
Sum of electronic and zero-point Energies -1585.227644 Eh
Sum of electronic and thermal Energies -1585.208335 Eh
Sum of electronic and thermal Enthalpies -1585.207391 Eh
Sum of electronic and thermal Free Energies -1585.278588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9426 2.0884 -1.1334 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5973 -115.1624 -116.0810 -0.8191 -7.6773 -1.6679

Report data Creative Commons License
This HTML file Creative Commons License