GENERAL INFO

Title: 000182271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 2 P 1 S 1
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: -1126.73227689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5920 -2.1608 -2.0673 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6484 -74.1074 -79.2545 4.8320 3.7257 -2.4839

JOB |

Energies

Energy Value Units
SCF Done: -1126.73224299 Eh
Zero-point correction 0.204929 Eh
Thermal correction to Energy 0.219493 Eh
Thermal correction to Enthalpy 0.220437 Eh
Thermal correction to Gibbs Free Energy 0.161237 Eh
Sum of electronic and zero-point Energies -1126.527314 Eh
Sum of electronic and thermal Energies -1126.512750 Eh
Sum of electronic and thermal Enthalpies -1126.511806 Eh
Sum of electronic and thermal Free Energies -1126.571006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2858 2.0103 -1.8966 3.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5832 -75.7112 -78.5920 -1.7580 0.2671 3.1185

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