GENERAL INFO

Title: 000066152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1944.90780009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1491 -3.1944 2.6131 5.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2255 -129.8320 -153.2085 20.1314 -13.5240 3.3464

JOB |

Energies

Energy Value Units
SCF Done: -1944.90785842 Eh
Zero-point correction 0.318981 Eh
Thermal correction to Energy 0.344268 Eh
Thermal correction to Enthalpy 0.345212 Eh
Thermal correction to Gibbs Free Energy 0.259999 Eh
Sum of electronic and zero-point Energies -1944.588877 Eh
Sum of electronic and thermal Energies -1944.563590 Eh
Sum of electronic and thermal Enthalpies -1944.562646 Eh
Sum of electronic and thermal Free Energies -1944.647859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3744 -2.8559 -2.7232 5.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2278 -126.6868 -153.1939 -19.4554 -13.9427 -1.5435

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