GENERAL INFO

Title: 000070222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 3 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: -2169.69243772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2595 -1.7245 -2.1906 2.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8748 -123.9755 -137.2241 -8.8671 1.0725 5.5815

JOB |

Energies

Energy Value Units
SCF Done: -2169.69241159 Eh
Zero-point correction 0.289777 Eh
Thermal correction to Energy 0.313684 Eh
Thermal correction to Enthalpy 0.314628 Eh
Thermal correction to Gibbs Free Energy 0.233244 Eh
Sum of electronic and zero-point Energies -2169.402635 Eh
Sum of electronic and thermal Energies -2169.378727 Eh
Sum of electronic and thermal Enthalpies -2169.377783 Eh
Sum of electronic and thermal Free Energies -2169.459168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 -1.6544 2.2487 2.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9694 -123.5894 -136.6587 7.8656 -0.0993 -5.5420

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