GENERAL INFO

Title: 000010548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1375.26779203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2471 0.2095 0.9485 10.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0016 -85.3207 -103.6913 5.6851 -7.8153 3.9312

JOB |

Energies

Energy Value Units
SCF Done: -1375.26763706 Eh
Zero-point correction 0.323733 Eh
Thermal correction to Energy 0.345231 Eh
Thermal correction to Enthalpy 0.346175 Eh
Thermal correction to Gibbs Free Energy 0.270111 Eh
Sum of electronic and zero-point Energies -1374.943904 Eh
Sum of electronic and thermal Energies -1374.922406 Eh
Sum of electronic and thermal Enthalpies -1374.921462 Eh
Sum of electronic and thermal Free Energies -1374.997526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0942 -0.6329 0.7554 10.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7332 -84.9029 -106.0203 -0.3282 2.8300 2.0780

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