GENERAL INFO

Title: 000197764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1283.73868832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 0.1358 -1.1733 1.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0329 -96.1415 -109.5014 1.0332 -0.2199 7.2210

JOB |

Energies

Energy Value Units
SCF Done: -1283.73866821 Eh
Zero-point correction 0.317629 Eh
Thermal correction to Energy 0.338178 Eh
Thermal correction to Enthalpy 0.339123 Eh
Thermal correction to Gibbs Free Energy 0.264710 Eh
Sum of electronic and zero-point Energies -1283.421039 Eh
Sum of electronic and thermal Energies -1283.400490 Eh
Sum of electronic and thermal Enthalpies -1283.399546 Eh
Sum of electronic and thermal Free Energies -1283.473959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4261 0.0456 -1.2099 1.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4925 -95.8099 -110.7327 1.3583 -0.2607 -6.5658

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