GENERAL INFO

Title: 000267976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N2O2PS
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: -1352.62277322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6831 0.8473 -5.7282 6.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2614 -100.9415 -118.1777 0.6760 -4.7130 1.4591

JOB |

Energies

Energy Value Units
SCF Done: -1352.62283968 Eh
Zero-point correction 0.279085 Eh
Thermal correction to Energy 0.298133 Eh
Thermal correction to Enthalpy 0.299077 Eh
Thermal correction to Gibbs Free Energy 0.228149 Eh
Sum of electronic and zero-point Energies -1352.343755 Eh
Sum of electronic and thermal Energies -1352.324707 Eh
Sum of electronic and thermal Enthalpies -1352.323763 Eh
Sum of electronic and thermal Free Energies -1352.394691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1999 0.2350 -5.6092 6.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6039 -100.9527 -115.4259 -0.0087 5.9210 1.1923

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