GENERAL INFO

Title: 000178603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 2 O 2 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: -1470.28047900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0149 -5.9697 2.7171 7.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7836 -131.6651 -127.6023 6.5216 -0.1357 1.1399

JOB |

Energies

Energy Value Units
SCF Done: -1470.28037242 Eh
Zero-point correction 0.364837 Eh
Thermal correction to Energy 0.385742 Eh
Thermal correction to Enthalpy 0.386686 Eh
Thermal correction to Gibbs Free Energy 0.313159 Eh
Sum of electronic and zero-point Energies -1469.915536 Eh
Sum of electronic and thermal Energies -1469.894630 Eh
Sum of electronic and thermal Enthalpies -1469.893686 Eh
Sum of electronic and thermal Free Energies -1469.967213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9138 -1.0690 -1.7853 7.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0734 -111.2974 -127.7427 -6.7879 -0.5844 -1.7898

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