GENERAL INFO

Title: 000077740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 1 P 1 S 3
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: -1886.81168487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 -1.1160 0.8208 1.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8667 -101.4000 -114.6729 1.7014 1.9036 -1.4100

JOB |

Energies

Energy Value Units
SCF Done: -1886.81157021 Eh
Zero-point correction 0.232927 Eh
Thermal correction to Energy 0.251949 Eh
Thermal correction to Enthalpy 0.252893 Eh
Thermal correction to Gibbs Free Energy 0.181333 Eh
Sum of electronic and zero-point Energies -1886.578643 Eh
Sum of electronic and thermal Energies -1886.559621 Eh
Sum of electronic and thermal Enthalpies -1886.558677 Eh
Sum of electronic and thermal Free Energies -1886.630237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2556 1.3592 0.2026 1.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7045 -105.3440 -109.5898 0.6351 -1.8476 6.7198

Report data Creative Commons License
This HTML file Creative Commons License