GENERAL INFO

Title: 000026211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 N 3 O 1 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: -1490.94850277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 0.6201 7.1985 7.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2987 -125.4566 -150.5819 -1.4166 -2.9663 -1.8543

JOB |

Energies

Energy Value Units
SCF Done: -1490.94858896 Eh
Zero-point correction 0.424238 Eh
Thermal correction to Energy 0.450057 Eh
Thermal correction to Enthalpy 0.451002 Eh
Thermal correction to Gibbs Free Energy 0.368911 Eh
Sum of electronic and zero-point Energies -1490.524351 Eh
Sum of electronic and thermal Energies -1490.498532 Eh
Sum of electronic and thermal Enthalpies -1490.497587 Eh
Sum of electronic and thermal Free Energies -1490.579678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0882 -1.1851 -7.1600 7.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3278 -125.6245 -147.4605 1.8416 4.5662 -3.0889

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