GENERAL INFO

Title: 000178608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104490
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: -1427.75925769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 0.2125 2.3279 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4839 -112.6733 -112.6616 2.0205 2.9873 -9.5941

JOB |

Energies

Energy Value Units
SCF Done: -1427.75928159 Eh
Zero-point correction 0.288235 Eh
Thermal correction to Energy 0.306075 Eh
Thermal correction to Enthalpy 0.307019 Eh
Thermal correction to Gibbs Free Energy 0.241360 Eh
Sum of electronic and zero-point Energies -1427.471047 Eh
Sum of electronic and thermal Energies -1427.453207 Eh
Sum of electronic and thermal Enthalpies -1427.452262 Eh
Sum of electronic and thermal Free Energies -1427.517922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 -0.3320 -2.3516 2.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2483 -113.6072 -111.4906 -0.9874 -4.2957 -8.9094

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