GENERAL INFO

Title: 000064535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 2 O 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: -1701.35045170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 0.2580 -1.8406 2.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7911 -160.8286 -155.7651 5.2714 -0.9109 -6.8422

JOB |

Energies

Energy Value Units
SCF Done: -1701.35048915 Eh
Zero-point correction 0.460977 Eh
Thermal correction to Energy 0.486245 Eh
Thermal correction to Enthalpy 0.487190 Eh
Thermal correction to Gibbs Free Energy 0.401916 Eh
Sum of electronic and zero-point Energies -1700.889512 Eh
Sum of electronic and thermal Energies -1700.864244 Eh
Sum of electronic and thermal Enthalpies -1700.863300 Eh
Sum of electronic and thermal Free Energies -1700.948573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2316 0.2917 1.8361 2.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7001 -160.4466 -156.1440 -5.0486 0.8287 6.9760

Report data Creative Commons License
This HTML file Creative Commons License