GENERAL INFO

Title: 000099802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 1 O 4 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: -1791.35808606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2775 -2.7958 -1.3429 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5684 -136.2325 -172.3720 -1.2454 12.9735 1.4649

JOB |

Energies

Energy Value Units
SCF Done: -1791.35798535 Eh
Zero-point correction 0.346967 Eh
Thermal correction to Energy 0.370911 Eh
Thermal correction to Enthalpy 0.371855 Eh
Thermal correction to Gibbs Free Energy 0.287934 Eh
Sum of electronic and zero-point Energies -1791.011019 Eh
Sum of electronic and thermal Energies -1790.987075 Eh
Sum of electronic and thermal Enthalpies -1790.986130 Eh
Sum of electronic and thermal Free Energies -1791.070051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7259 1.7258 -0.9192 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6488 -144.7831 -169.3879 8.8891 -9.0454 12.3879

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