GENERAL INFO

Title: 000110903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 O 2 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: -2000.01127698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0923 -0.9682 2.6746 3.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0012 -108.3980 -121.5415 9.3987 6.2369 -1.6453

JOB |

Energies

Energy Value Units
SCF Done: -2000.01111040 Eh
Zero-point correction 0.244909 Eh
Thermal correction to Energy 0.264227 Eh
Thermal correction to Enthalpy 0.265171 Eh
Thermal correction to Gibbs Free Energy 0.192813 Eh
Sum of electronic and zero-point Energies -1999.766201 Eh
Sum of electronic and thermal Energies -1999.746884 Eh
Sum of electronic and thermal Enthalpies -1999.745940 Eh
Sum of electronic and thermal Free Energies -1999.818297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3049 0.5439 -2.6213 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4218 -104.8865 -121.5460 -6.5501 -7.0501 -0.4144

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