GENERAL INFO

Title: 000178607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 2 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: -1427.75794852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 0.5572 0.9119 1.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3573 -109.4981 -115.7377 -0.9371 -3.1426 -5.2730

JOB |

Energies

Energy Value Units
SCF Done: -1427.75792220 Eh
Zero-point correction 0.287185 Eh
Thermal correction to Energy 0.305212 Eh
Thermal correction to Enthalpy 0.306157 Eh
Thermal correction to Gibbs Free Energy 0.239549 Eh
Sum of electronic and zero-point Energies -1427.470737 Eh
Sum of electronic and thermal Energies -1427.452710 Eh
Sum of electronic and thermal Enthalpies -1427.451766 Eh
Sum of electronic and thermal Free Energies -1427.518373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 -0.4516 -0.9646 1.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5215 -108.8091 -117.2174 -2.5744 4.4886 -3.3981

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