GENERAL INFO

Title: 000180138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 1 O 5 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: -1789.13121332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4856 -0.3783 0.7955 8.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6453 -134.2550 -164.6503 4.5358 -1.3913 0.2222

JOB |

Energies

Energy Value Units
SCF Done: -1789.13123785 Eh
Zero-point correction 0.314777 Eh
Thermal correction to Energy 0.339982 Eh
Thermal correction to Enthalpy 0.340926 Eh
Thermal correction to Gibbs Free Energy 0.254657 Eh
Sum of electronic and zero-point Energies -1788.816460 Eh
Sum of electronic and thermal Energies -1788.791256 Eh
Sum of electronic and thermal Enthalpies -1788.790311 Eh
Sum of electronic and thermal Free Energies -1788.876581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4707 -0.3725 -0.9467 8.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6651 -134.2267 -164.5549 -4.4406 -1.6790 -0.2492

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