GENERAL INFO

Title: 000088662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1351.67036826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8475 -0.3719 1.0855 2.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3877 -103.6372 -99.6227 17.5742 13.1319 3.2556

JOB |

Energies

Energy Value Units
SCF Done: -1351.67032864 Eh
Zero-point correction 0.270315 Eh
Thermal correction to Energy 0.290412 Eh
Thermal correction to Enthalpy 0.291356 Eh
Thermal correction to Gibbs Free Energy 0.217758 Eh
Sum of electronic and zero-point Energies -1351.400014 Eh
Sum of electronic and thermal Energies -1351.379917 Eh
Sum of electronic and thermal Enthalpies -1351.378973 Eh
Sum of electronic and thermal Free Energies -1351.452571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8005 0.9941 -0.7067 2.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0319 -96.7073 -105.3486 -17.3714 -12.2818 1.8512

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