GENERAL INFO

Title: 000086377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53629
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: -1563.96619662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1125 -2.0525 -1.8673 2.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6986 -98.3247 -104.4561 1.4167 2.0509 -4.0340

JOB |

Energies

Energy Value Units
SCF Done: -1563.96621039 Eh
Zero-point correction 0.232386 Eh
Thermal correction to Energy 0.249448 Eh
Thermal correction to Enthalpy 0.250392 Eh
Thermal correction to Gibbs Free Energy 0.186372 Eh
Sum of electronic and zero-point Energies -1563.733825 Eh
Sum of electronic and thermal Energies -1563.716762 Eh
Sum of electronic and thermal Enthalpies -1563.715818 Eh
Sum of electronic and thermal Free Energies -1563.779838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1806 2.1094 1.7972 2.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7384 -97.0380 -104.4244 -1.5574 -1.6772 -3.6873

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