GENERAL INFO

Title: 000178598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 O 1 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: -1356.01193370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4405 2.5769 -2.4518 3.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8065 -113.5844 -119.6704 -0.6148 -2.4568 8.9756

JOB |

Energies

Energy Value Units
SCF Done: -1356.01198290 Eh
Zero-point correction 0.336688 Eh
Thermal correction to Energy 0.354948 Eh
Thermal correction to Enthalpy 0.355892 Eh
Thermal correction to Gibbs Free Energy 0.289437 Eh
Sum of electronic and zero-point Energies -1355.675295 Eh
Sum of electronic and thermal Energies -1355.657035 Eh
Sum of electronic and thermal Enthalpies -1355.656091 Eh
Sum of electronic and thermal Free Energies -1355.722546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4361 -2.7118 -2.3033 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2188 -113.3568 -117.8347 -0.5351 2.7074 -8.6500

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