GENERAL INFO

Title: 000017424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 3 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: -2037.01749913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7242 4.1109 2.9596 5.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4082 -107.5706 -123.6986 1.1874 1.3786 -3.2435

JOB |

Energies

Energy Value Units
SCF Done: -2037.01748847 Eh
Zero-point correction 0.238479 Eh
Thermal correction to Energy 0.259709 Eh
Thermal correction to Enthalpy 0.260653 Eh
Thermal correction to Gibbs Free Energy 0.183985 Eh
Sum of electronic and zero-point Energies -2036.779010 Eh
Sum of electronic and thermal Energies -2036.757779 Eh
Sum of electronic and thermal Enthalpies -2036.756835 Eh
Sum of electronic and thermal Free Energies -2036.833504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9083 -4.6719 2.7585 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2628 -106.9809 -122.5900 1.5070 -1.6840 2.0649

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