GENERAL INFO

Title: 000178571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104522
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: -1979.91011718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6106 0.3083 -2.3040 2.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8880 -125.5897 -144.2362 1.6064 1.6071 -2.2956

JOB |

Energies

Energy Value Units
SCF Done: -1979.91003182 Eh
Zero-point correction 0.287900 Eh
Thermal correction to Energy 0.313469 Eh
Thermal correction to Enthalpy 0.314413 Eh
Thermal correction to Gibbs Free Energy 0.227548 Eh
Sum of electronic and zero-point Energies -1979.622132 Eh
Sum of electronic and thermal Energies -1979.596563 Eh
Sum of electronic and thermal Enthalpies -1979.595618 Eh
Sum of electronic and thermal Free Energies -1979.682484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7124 -0.5830 2.2210 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5317 -125.4672 -144.0199 -1.0079 -2.2373 0.2414

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