GENERAL INFO

Title: 000005125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 1 P 1 S 3
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: -2083.06493970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1887 1.6335 -2.2681 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1308 -131.5629 -148.1996 3.2759 2.3865 -1.6449

JOB |

Energies

Energy Value Units
SCF Done: -2083.06494090 Eh
Zero-point correction 0.371524 Eh
Thermal correction to Energy 0.396612 Eh
Thermal correction to Enthalpy 0.397556 Eh
Thermal correction to Gibbs Free Energy 0.311030 Eh
Sum of electronic and zero-point Energies -2082.693417 Eh
Sum of electronic and thermal Energies -2082.668329 Eh
Sum of electronic and thermal Enthalpies -2082.667385 Eh
Sum of electronic and thermal Free Energies -2082.753911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0241 0.2433 -2.2513 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7167 -130.4129 -146.8672 -5.5885 -0.4964 4.4648

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