GENERAL INFO

Title: 000285080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO3PS
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: -1257.12043377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8003 0.2096 2.7209 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3340 -87.9592 -93.9730 1.9885 -17.8486 0.3265

JOB |

Energies

Energy Value Units
SCF Done: -1257.12041863 Eh
Zero-point correction 0.226474 Eh
Thermal correction to Energy 0.244204 Eh
Thermal correction to Enthalpy 0.245148 Eh
Thermal correction to Gibbs Free Energy 0.177373 Eh
Sum of electronic and zero-point Energies -1256.893944 Eh
Sum of electronic and thermal Energies -1256.876215 Eh
Sum of electronic and thermal Enthalpies -1256.875271 Eh
Sum of electronic and thermal Free Energies -1256.943046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7309 1.9362 1.9867 3.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4871 -90.1912 -91.3535 14.9507 8.1444 -3.3900

Report data Creative Commons License
This HTML file Creative Commons License