GENERAL INFO

Title: 000184011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -1008.98662591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2434 -0.8266 -1.3444 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2526 -56.5101 -66.4188 2.7223 -0.5084 -5.1471

JOB |

Energies

Energy Value Units
SCF Done: -1008.98655465 Eh
Zero-point correction 0.122822 Eh
Thermal correction to Energy 0.133440 Eh
Thermal correction to Enthalpy 0.134384 Eh
Thermal correction to Gibbs Free Energy 0.086086 Eh
Sum of electronic and zero-point Energies -1008.863733 Eh
Sum of electronic and thermal Energies -1008.853115 Eh
Sum of electronic and thermal Enthalpies -1008.852171 Eh
Sum of electronic and thermal Free Energies -1008.900469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0629 -1.5610 0.3291 1.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1412 -66.2851 -55.8809 0.5073 -2.8515 3.8297

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