GENERAL INFO

Title: 000200732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 3 P 2 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: -1808.70878654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4588 -0.6444 -5.3919 5.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9687 -122.1763 -143.8770 -8.0738 -1.1375 4.2173

JOB |

Energies

Energy Value Units
SCF Done: -1808.70872032 Eh
Zero-point correction 0.320171 Eh
Thermal correction to Energy 0.343411 Eh
Thermal correction to Enthalpy 0.344355 Eh
Thermal correction to Gibbs Free Energy 0.264116 Eh
Sum of electronic and zero-point Energies -1808.388549 Eh
Sum of electronic and thermal Energies -1808.365309 Eh
Sum of electronic and thermal Enthalpies -1808.364365 Eh
Sum of electronic and thermal Free Energies -1808.444604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0640 1.6046 -5.2075 5.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6567 -120.7940 -143.7096 -8.3460 -1.3089 0.4501

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