GENERAL INFO

Title: 000004004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 6 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: -1979.91465730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0792 4.6633 1.8884 5.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1007 -133.2169 -139.5531 -12.4470 3.3163 -3.2015

JOB |

Energies

Energy Value Units
SCF Done: -1979.91457542 Eh
Zero-point correction 0.289871 Eh
Thermal correction to Energy 0.315582 Eh
Thermal correction to Enthalpy 0.316526 Eh
Thermal correction to Gibbs Free Energy 0.229004 Eh
Sum of electronic and zero-point Energies -1979.624704 Eh
Sum of electronic and thermal Energies -1979.598994 Eh
Sum of electronic and thermal Enthalpies -1979.598049 Eh
Sum of electronic and thermal Free Energies -1979.685572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7099 3.4482 0.8523 5.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0356 -121.9849 -139.5171 -12.7289 1.1829 -1.7498

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