GENERAL INFO

Title: 000077739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 2 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: -1563.95652006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9176 -0.0789 1.6120 1.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3400 -89.8585 -106.4602 1.7258 0.3596 5.3497

JOB |

Energies

Energy Value Units
SCF Done: -1563.95646194 Eh
Zero-point correction 0.234538 Eh
Thermal correction to Energy 0.253193 Eh
Thermal correction to Enthalpy 0.254137 Eh
Thermal correction to Gibbs Free Energy 0.182689 Eh
Sum of electronic and zero-point Energies -1563.721924 Eh
Sum of electronic and thermal Energies -1563.703269 Eh
Sum of electronic and thermal Enthalpies -1563.702325 Eh
Sum of electronic and thermal Free Energies -1563.773773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 0.2641 -1.5911 1.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3036 -88.5622 -107.9157 -1.7915 -0.1826 -1.3634

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