GENERAL INFO

Title: 000110852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -2154.60615613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0866 1.2314 3.7320 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3081 -133.4498 -143.3833 11.1369 -7.3204 -0.2563

JOB |

Energies

Energy Value Units
SCF Done: -2154.60608151 Eh
Zero-point correction 0.313546 Eh
Thermal correction to Energy 0.335539 Eh
Thermal correction to Enthalpy 0.336483 Eh
Thermal correction to Gibbs Free Energy 0.259419 Eh
Sum of electronic and zero-point Energies -2154.292536 Eh
Sum of electronic and thermal Energies -2154.270542 Eh
Sum of electronic and thermal Enthalpies -2154.269598 Eh
Sum of electronic and thermal Free Energies -2154.346663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3105 1.5989 -3.5786 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7032 -130.8281 -142.6292 -10.6264 -7.6486 1.6521

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