GENERAL INFO

Title: 000158824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 1 P 1 S 3
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: -2019.40413317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0587 2.1527 1.4593 4.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7543 -114.5161 -134.3454 -6.1800 -10.1071 -3.8446

JOB |

Energies

Energy Value Units
SCF Done: -2019.40403378 Eh
Zero-point correction 0.282748 Eh
Thermal correction to Energy 0.304617 Eh
Thermal correction to Enthalpy 0.305561 Eh
Thermal correction to Gibbs Free Energy 0.227818 Eh
Sum of electronic and zero-point Energies -2019.121286 Eh
Sum of electronic and thermal Energies -2019.099417 Eh
Sum of electronic and thermal Enthalpies -2019.098473 Eh
Sum of electronic and thermal Free Energies -2019.176215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2999 2.0119 1.0802 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8272 -113.9740 -131.8240 -5.7472 -11.3346 -2.5913

Report data Creative Commons License
This HTML file Creative Commons License