GENERAL INFO

Title: 000186666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 O 2 P 1 S 1
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: -1048.23106138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5398 -1.7819 -1.1245 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1988 -73.3675 -57.7670 1.9364 0.4605 -4.7711

JOB |

Energies

Energy Value Units
SCF Done: -1048.23099524 Eh
Zero-point correction 0.150436 Eh
Thermal correction to Energy 0.161740 Eh
Thermal correction to Enthalpy 0.162684 Eh
Thermal correction to Gibbs Free Energy 0.112750 Eh
Sum of electronic and zero-point Energies -1048.080560 Eh
Sum of electronic and thermal Energies -1048.069256 Eh
Sum of electronic and thermal Enthalpies -1048.068311 Eh
Sum of electronic and thermal Free Energies -1048.118245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 1.4530 -1.2919 2.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5747 -60.0888 -68.7553 -0.7886 3.7333 7.2021

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