GENERAL INFO

Title: 000078524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 4 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: -1507.73305281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4415 -1.1113 -4.5712 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7975 -114.1951 -125.0194 0.3370 -5.4030 -0.1079

JOB |

Energies

Energy Value Units
SCF Done: -1507.73303727 Eh
Zero-point correction 0.291020 Eh
Thermal correction to Energy 0.313524 Eh
Thermal correction to Enthalpy 0.314468 Eh
Thermal correction to Gibbs Free Energy 0.234553 Eh
Sum of electronic and zero-point Energies -1507.442018 Eh
Sum of electronic and thermal Energies -1507.419513 Eh
Sum of electronic and thermal Enthalpies -1507.418569 Eh
Sum of electronic and thermal Free Energies -1507.498484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 -0.1289 -4.7162 4.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6068 -114.4202 -123.4242 1.8412 -4.4918 2.4982

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