GENERAL INFO

Title: 000110851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 O 2 P 1 S 3
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: -2076.09024888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7148 -0.2457 3.6254 3.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6460 -121.5169 -127.7895 13.6085 -5.4097 1.6920

JOB |

Energies

Energy Value Units
SCF Done: -2076.09011301 Eh
Zero-point correction 0.257531 Eh
Thermal correction to Energy 0.276843 Eh
Thermal correction to Enthalpy 0.277787 Eh
Thermal correction to Gibbs Free Energy 0.207038 Eh
Sum of electronic and zero-point Energies -2075.832582 Eh
Sum of electronic and thermal Energies -2075.813270 Eh
Sum of electronic and thermal Enthalpies -2075.812326 Eh
Sum of electronic and thermal Free Energies -2075.883075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5156 3.4066 1.3576 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6227 -125.3770 -121.8555 0.2232 -13.9406 -4.2213

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