GENERAL INFO

Title: 000198662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119256
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: -1126.72514774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8401 -0.8497 -2.9200 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6534 -69.3102 -85.7594 -0.1238 3.8349 4.2932

JOB |

Energies

Energy Value Units
SCF Done: -1126.72513946 Eh
Zero-point correction 0.205162 Eh
Thermal correction to Energy 0.219577 Eh
Thermal correction to Enthalpy 0.220521 Eh
Thermal correction to Gibbs Free Energy 0.162166 Eh
Sum of electronic and zero-point Energies -1126.519977 Eh
Sum of electronic and thermal Energies -1126.505563 Eh
Sum of electronic and thermal Enthalpies -1126.504618 Eh
Sum of electronic and thermal Free Energies -1126.562973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8234 0.3533 -3.0301 3.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1282 -70.4603 -85.1724 -1.1282 -2.9419 -6.7960

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