GENERAL INFO

Title: 000178589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 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: -1316.69679610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8746 2.5610 2.0988 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5524 -98.5261 -111.9799 -1.9355 0.3591 -6.7787

JOB |

Energies

Energy Value Units
SCF Done: -1316.69673658 Eh
Zero-point correction 0.304479 Eh
Thermal correction to Energy 0.323122 Eh
Thermal correction to Enthalpy 0.324066 Eh
Thermal correction to Gibbs Free Energy 0.254636 Eh
Sum of electronic and zero-point Energies -1316.392258 Eh
Sum of electronic and thermal Energies -1316.373615 Eh
Sum of electronic and thermal Enthalpies -1316.372671 Eh
Sum of electronic and thermal Free Energies -1316.442101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7508 0.5383 1.9686 3.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0796 -99.9391 -110.6014 2.2538 6.6697 -3.7526

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