GENERAL INFO

Title: 000178384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 2 O 4 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: -1502.77402184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -1.3973 0.8055 1.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4203 -105.9860 -136.8163 -5.4868 5.2403 2.8849

JOB |

Energies

Energy Value Units
SCF Done: -1502.77402831 Eh
Zero-point correction 0.287988 Eh
Thermal correction to Energy 0.308099 Eh
Thermal correction to Enthalpy 0.309044 Eh
Thermal correction to Gibbs Free Energy 0.237858 Eh
Sum of electronic and zero-point Energies -1502.486041 Eh
Sum of electronic and thermal Energies -1502.465929 Eh
Sum of electronic and thermal Enthalpies -1502.464985 Eh
Sum of electronic and thermal Free Energies -1502.536170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0196 -0.1741 -1.2382 1.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9236 -98.8538 -132.5471 0.7091 -4.4190 14.0515

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