GENERAL INFO

Title: 000039793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 1 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: -1378.24379694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 2.0253 -1.6837 3.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5484 -120.1774 -113.3046 -0.7158 5.8620 4.6111

JOB |

Energies

Energy Value Units
SCF Done: -1378.24377584 Eh
Zero-point correction 0.359726 Eh
Thermal correction to Energy 0.382983 Eh
Thermal correction to Enthalpy 0.383927 Eh
Thermal correction to Gibbs Free Energy 0.304986 Eh
Sum of electronic and zero-point Energies -1377.884050 Eh
Sum of electronic and thermal Energies -1377.860793 Eh
Sum of electronic and thermal Enthalpies -1377.859849 Eh
Sum of electronic and thermal Free Energies -1377.938790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5086 -1.8724 -1.9908 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8688 -118.7358 -116.9672 -1.6025 -5.3164 -5.9198

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