GENERAL INFO

Title: 000036106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 O 3 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: -1354.09352356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9964 0.2177 0.4956 1.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9468 -86.6202 -116.6130 -0.1887 0.8347 -0.2326

JOB |

Energies

Energy Value Units
SCF Done: -1354.09348467 Eh
Zero-point correction 0.233949 Eh
Thermal correction to Energy 0.251739 Eh
Thermal correction to Enthalpy 0.252683 Eh
Thermal correction to Gibbs Free Energy 0.184068 Eh
Sum of electronic and zero-point Energies -1353.859535 Eh
Sum of electronic and thermal Energies -1353.841746 Eh
Sum of electronic and thermal Enthalpies -1353.840802 Eh
Sum of electronic and thermal Free Energies -1353.909417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9705 0.3017 -0.5023 1.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4954 -86.6875 -116.4305 0.2558 1.2889 1.0525

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