GENERAL INFO

Title: 000158561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1564.94022078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0849 -0.8931 4.5749 5.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9481 -124.2844 -139.7239 6.0768 -12.6070 -5.8712

JOB |

Energies

Energy Value Units
SCF Done: -1564.94018196 Eh
Zero-point correction 0.325483 Eh
Thermal correction to Energy 0.348240 Eh
Thermal correction to Enthalpy 0.349184 Eh
Thermal correction to Gibbs Free Energy 0.268414 Eh
Sum of electronic and zero-point Energies -1564.614699 Eh
Sum of electronic and thermal Energies -1564.591942 Eh
Sum of electronic and thermal Enthalpies -1564.590998 Eh
Sum of electronic and thermal Free Energies -1564.671768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3263 -0.3475 -4.9187 5.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3590 -130.7105 -141.1239 -7.5424 -14.0174 3.2322

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