GENERAL INFO

Title: 000076866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 3 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: -1614.69972086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2629 -4.7972 -1.2179 5.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8996 -89.6984 -101.9149 10.1305 1.6423 0.3991

JOB |

Energies

Energy Value Units
SCF Done: -1614.69975087 Eh
Zero-point correction 0.176572 Eh
Thermal correction to Energy 0.194302 Eh
Thermal correction to Enthalpy 0.195247 Eh
Thermal correction to Gibbs Free Energy 0.127042 Eh
Sum of electronic and zero-point Energies -1614.523179 Eh
Sum of electronic and thermal Energies -1614.505448 Eh
Sum of electronic and thermal Enthalpies -1614.504504 Eh
Sum of electronic and thermal Free Energies -1614.572709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5776 4.4503 -1.5904 5.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4815 -89.8800 -102.5140 11.9162 -3.8412 -0.2992

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