GENERAL INFO

Title: 000183217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1756.56519320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8617 1.4461 2.0645 2.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7737 -127.3732 -126.1603 -6.3994 2.2684 5.2812

JOB |

Energies

Energy Value Units
SCF Done: -1756.56502798 Eh
Zero-point correction 0.309571 Eh
Thermal correction to Energy 0.330703 Eh
Thermal correction to Enthalpy 0.331647 Eh
Thermal correction to Gibbs Free Energy 0.255530 Eh
Sum of electronic and zero-point Energies -1756.255457 Eh
Sum of electronic and thermal Energies -1756.234325 Eh
Sum of electronic and thermal Enthalpies -1756.233381 Eh
Sum of electronic and thermal Free Energies -1756.309498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1486 2.3540 -0.4876 2.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9970 -122.7251 -131.9799 1.7765 3.4525 -3.1020

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