GENERAL INFO

Title: 000023717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1546.97697735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3008 2.3132 -3.7287 4.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6183 -117.0192 -135.3425 -10.1593 -7.2228 2.0927

JOB |

Energies

Energy Value Units
SCF Done: -1546.97699831 Eh
Zero-point correction 0.319353 Eh
Thermal correction to Energy 0.342359 Eh
Thermal correction to Enthalpy 0.343303 Eh
Thermal correction to Gibbs Free Energy 0.261042 Eh
Sum of electronic and zero-point Energies -1546.657646 Eh
Sum of electronic and thermal Energies -1546.634639 Eh
Sum of electronic and thermal Enthalpies -1546.633695 Eh
Sum of electronic and thermal Free Energies -1546.715956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8560 2.6874 -3.7251 4.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1740 -120.2862 -135.4541 -10.5518 -7.9658 2.1989

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