GENERAL INFO

Title: 000076813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48541
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: -2001.19930728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1594 1.3700 -3.3989 3.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4839 -108.2014 -125.8944 -9.6087 -6.0335 1.1832

JOB |

Energies

Energy Value Units
SCF Done: -2001.19915173 Eh
Zero-point correction 0.264232 Eh
Thermal correction to Energy 0.285762 Eh
Thermal correction to Enthalpy 0.286706 Eh
Thermal correction to Gibbs Free Energy 0.207956 Eh
Sum of electronic and zero-point Energies -2000.934920 Eh
Sum of electronic and thermal Energies -2000.913390 Eh
Sum of electronic and thermal Enthalpies -2000.912446 Eh
Sum of electronic and thermal Free Energies -2000.991196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3305 0.8707 -3.7295 3.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0183 -112.7171 -123.1879 -10.5515 -6.8270 -3.3100

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