GENERAL INFO

Title: 000091758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 1 O 3 P 1 S 2
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: -1770.51511327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1750 0.1347 -3.8072 3.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4441 -111.7615 -131.4203 5.5142 11.0589 -5.0739

JOB |

Energies

Energy Value Units
SCF Done: -1770.51508754 Eh
Zero-point correction 0.267386 Eh
Thermal correction to Energy 0.287453 Eh
Thermal correction to Enthalpy 0.288398 Eh
Thermal correction to Gibbs Free Energy 0.216529 Eh
Sum of electronic and zero-point Energies -1770.247701 Eh
Sum of electronic and thermal Energies -1770.227634 Eh
Sum of electronic and thermal Enthalpies -1770.226690 Eh
Sum of electronic and thermal Free Energies -1770.298558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0833 -0.3168 3.7993 3.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2771 -111.0406 -130.2304 -5.2016 -12.1207 -4.0578

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