GENERAL INFO

Title: 000158821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 2 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: -1657.31681547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0177 1.9923 1.0024 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1131 -100.9851 -118.8066 8.0506 7.6534 -4.3455

JOB |

Energies

Energy Value Units
SCF Done: -1657.31677600 Eh
Zero-point correction 0.256983 Eh
Thermal correction to Energy 0.277149 Eh
Thermal correction to Enthalpy 0.278094 Eh
Thermal correction to Gibbs Free Energy 0.205357 Eh
Sum of electronic and zero-point Energies -1657.059793 Eh
Sum of electronic and thermal Energies -1657.039627 Eh
Sum of electronic and thermal Enthalpies -1657.038682 Eh
Sum of electronic and thermal Free Energies -1657.111419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8900 1.9365 1.4048 3.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8486 -100.6983 -120.6501 7.1355 8.7105 -2.2538

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