GENERAL INFO

Title: 000045145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2000.03674742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4340 1.2765 -0.4315 1.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3858 -109.2554 -116.6939 4.7280 5.4038 10.1178

JOB |

Energies

Energy Value Units
SCF Done: -2000.03673164 Eh
Zero-point correction 0.242811 Eh
Thermal correction to Energy 0.263314 Eh
Thermal correction to Enthalpy 0.264259 Eh
Thermal correction to Gibbs Free Energy 0.189359 Eh
Sum of electronic and zero-point Energies -1999.793921 Eh
Sum of electronic and thermal Energies -1999.773417 Eh
Sum of electronic and thermal Enthalpies -1999.772473 Eh
Sum of electronic and thermal Free Energies -1999.847373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6927 0.4337 -0.9052 1.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4054 -107.7572 -122.7654 6.4010 3.9106 2.9672

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