GENERAL INFO

Title: 000184006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112960
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: -1048.22345013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6422 0.3573 -0.9111 1.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0150 -57.9205 -72.1265 -2.3679 -2.0478 4.4558

JOB |

Energies

Energy Value Units
SCF Done: -1048.22330338 Eh
Zero-point correction 0.149612 Eh
Thermal correction to Energy 0.162128 Eh
Thermal correction to Enthalpy 0.163072 Eh
Thermal correction to Gibbs Free Energy 0.109847 Eh
Sum of electronic and zero-point Energies -1048.073691 Eh
Sum of electronic and thermal Energies -1048.061176 Eh
Sum of electronic and thermal Enthalpies -1048.060231 Eh
Sum of electronic and thermal Free Energies -1048.113456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 0.1415 -1.0609 1.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5247 -56.8793 -73.2423 -2.7790 -3.8089 1.1179

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