GENERAL INFO

Title: 000186911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 1 P 1 S 2
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: -1754.01707802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8797 -3.6644 3.6921 5.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4832 -124.4482 -134.1241 11.2859 6.0248 3.8130

JOB |

Energies

Energy Value Units
SCF Done: -1754.01706400 Eh
Zero-point correction 0.251849 Eh
Thermal correction to Energy 0.270938 Eh
Thermal correction to Enthalpy 0.271882 Eh
Thermal correction to Gibbs Free Energy 0.200955 Eh
Sum of electronic and zero-point Energies -1753.765215 Eh
Sum of electronic and thermal Energies -1753.746126 Eh
Sum of electronic and thermal Enthalpies -1753.745182 Eh
Sum of electronic and thermal Free Energies -1753.816109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0961 1.1721 3.1132 5.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7284 -108.7684 -132.2418 -2.4859 -1.1745 -7.3642

Report data Creative Commons License
This HTML file Creative Commons License