GENERAL INFO

Title: 000146744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -1509.68122729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4093 -0.8452 -1.3193 2.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7209 -124.6644 -132.9654 -13.2400 1.7242 -4.9222

JOB |

Energies

Energy Value Units
SCF Done: -1509.68117149 Eh
Zero-point correction 0.308739 Eh
Thermal correction to Energy 0.329554 Eh
Thermal correction to Enthalpy 0.330499 Eh
Thermal correction to Gibbs Free Energy 0.255507 Eh
Sum of electronic and zero-point Energies -1509.372433 Eh
Sum of electronic and thermal Energies -1509.351617 Eh
Sum of electronic and thermal Enthalpies -1509.350673 Eh
Sum of electronic and thermal Free Energies -1509.425664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6622 0.1643 -1.2843 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3117 -129.2779 -135.4850 -5.5160 3.0724 -2.9347

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