GENERAL INFO

Title: 000200587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1732.45369619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5762 -0.1176 7.5709 7.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1805 -105.2290 -125.5229 2.3192 -5.7661 -0.6198

JOB |

Energies

Energy Value Units
SCF Done: -1732.45365169 Eh
Zero-point correction 0.260791 Eh
Thermal correction to Energy 0.282508 Eh
Thermal correction to Enthalpy 0.283452 Eh
Thermal correction to Gibbs Free Energy 0.205527 Eh
Sum of electronic and zero-point Energies -1732.192861 Eh
Sum of electronic and thermal Energies -1732.171144 Eh
Sum of electronic and thermal Enthalpies -1732.170200 Eh
Sum of electronic and thermal Free Energies -1732.248125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4545 2.0459 7.0436 7.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7558 -105.3200 -121.2015 3.5853 4.4890 -3.1985

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