GENERAL INFO

Title: 000021056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2020.94823552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7541 -0.7740 -1.9445 10.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2288 -107.8349 -108.0995 -0.4453 -6.2252 11.9436

JOB |

Energies

Energy Value Units
SCF Done: -2020.94820339 Eh
Zero-point correction 0.318038 Eh
Thermal correction to Energy 0.341312 Eh
Thermal correction to Enthalpy 0.342256 Eh
Thermal correction to Gibbs Free Energy 0.262499 Eh
Sum of electronic and zero-point Energies -2020.630165 Eh
Sum of electronic and thermal Energies -2020.606891 Eh
Sum of electronic and thermal Enthalpies -2020.605947 Eh
Sum of electronic and thermal Free Energies -2020.685704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0455 -2.1067 0.8417 12.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2905 -96.0274 -119.5564 4.1777 -3.3291 1.7322

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