GENERAL INFO

Title: 000037490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 2 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: -1961.93879929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7887 0.5540 -0.5435 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8631 -96.7143 -119.9678 -0.7523 10.0842 2.7125

JOB |

Energies

Energy Value Units
SCF Done: -1961.93858135 Eh
Zero-point correction 0.235652 Eh
Thermal correction to Energy 0.255026 Eh
Thermal correction to Enthalpy 0.255970 Eh
Thermal correction to Gibbs Free Energy 0.184517 Eh
Sum of electronic and zero-point Energies -1961.702929 Eh
Sum of electronic and thermal Energies -1961.683555 Eh
Sum of electronic and thermal Enthalpies -1961.682611 Eh
Sum of electronic and thermal Free Energies -1961.754065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7316 0.5147 0.8042 2.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9353 -96.4898 -119.0983 -1.2288 10.2716 1.4853

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