GENERAL INFO

Title: 000096907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 3 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: -1294.34257050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 0.5697 -1.8046 1.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1995 -98.2878 -112.5652 2.7548 -3.9051 6.9274

JOB |

Energies

Energy Value Units
SCF Done: -1294.34254610 Eh
Zero-point correction 0.266841 Eh
Thermal correction to Energy 0.285547 Eh
Thermal correction to Enthalpy 0.286492 Eh
Thermal correction to Gibbs Free Energy 0.216390 Eh
Sum of electronic and zero-point Energies -1294.075705 Eh
Sum of electronic and thermal Energies -1294.056999 Eh
Sum of electronic and thermal Enthalpies -1294.056055 Eh
Sum of electronic and thermal Free Energies -1294.126156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3861 -0.7804 1.7066 1.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6622 -99.8157 -110.0254 -3.2983 3.9459 8.0543

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