GENERAL INFO

Title: 000006541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 2 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: -2001.20233635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5088 0.6019 -3.4460 3.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2000 -107.5128 -124.2893 -10.1362 -6.0279 -2.5581

JOB |

Energies

Energy Value Units
SCF Done: -2001.20232487 Eh
Zero-point correction 0.264098 Eh
Thermal correction to Energy 0.285432 Eh
Thermal correction to Enthalpy 0.286377 Eh
Thermal correction to Gibbs Free Energy 0.209810 Eh
Sum of electronic and zero-point Energies -2000.938227 Eh
Sum of electronic and thermal Energies -2000.916892 Eh
Sum of electronic and thermal Enthalpies -2000.915948 Eh
Sum of electronic and thermal Free Energies -2000.992515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0573 1.4207 -3.2373 3.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5835 -109.8707 -123.6631 -8.6150 -9.5298 -0.8672

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