GENERAL INFO

Title: 000155518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 3 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: -1279.16801174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2658 -2.1970 -1.1643 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8824 -91.8663 -101.7512 1.3073 -4.0130 -3.8592

JOB |

Energies

Energy Value Units
SCF Done: -1279.16794302 Eh
Zero-point correction 0.245623 Eh
Thermal correction to Energy 0.262659 Eh
Thermal correction to Enthalpy 0.263603 Eh
Thermal correction to Gibbs Free Energy 0.197951 Eh
Sum of electronic and zero-point Energies -1278.922320 Eh
Sum of electronic and thermal Energies -1278.905284 Eh
Sum of electronic and thermal Enthalpies -1278.904340 Eh
Sum of electronic and thermal Free Energies -1278.969992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5440 2.3150 0.7722 2.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9405 -92.3313 -101.2920 0.6570 2.1612 -5.6229

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