GENERAL INFO

Title: 000017612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1676.94077033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0912 -0.8853 -0.3755 0.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0472 -109.4213 -114.4971 -0.9624 -14.2409 -2.9271

JOB |

Energies

Energy Value Units
SCF Done: -1676.94079017 Eh
Zero-point correction 0.230263 Eh
Thermal correction to Energy 0.248925 Eh
Thermal correction to Enthalpy 0.249869 Eh
Thermal correction to Gibbs Free Energy 0.178844 Eh
Sum of electronic and zero-point Energies -1676.710528 Eh
Sum of electronic and thermal Energies -1676.691865 Eh
Sum of electronic and thermal Enthalpies -1676.690921 Eh
Sum of electronic and thermal Free Energies -1676.761946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0973 0.9575 -0.0853 0.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0256 -109.0906 -113.8447 -7.1124 12.9640 1.4525

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