GENERAL INFO

Title: 000174595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 O 4 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: -1979.28253302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4879 4.8156 5.2491 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7629 -128.6622 -149.1958 12.8043 13.2661 -5.8334

JOB |

Energies

Energy Value Units
SCF Done: -1979.28254663 Eh
Zero-point correction 0.260110 Eh
Thermal correction to Energy 0.283024 Eh
Thermal correction to Enthalpy 0.283968 Eh
Thermal correction to Gibbs Free Energy 0.202615 Eh
Sum of electronic and zero-point Energies -1979.022437 Eh
Sum of electronic and thermal Energies -1978.999523 Eh
Sum of electronic and thermal Enthalpies -1978.998578 Eh
Sum of electronic and thermal Free Energies -1979.079932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1879 4.3124 -4.8951 8.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6429 -126.3237 -146.5347 -8.3079 12.2055 4.1402

Report data Creative Commons License
This HTML file Creative Commons License