GENERAL INFO

Title: 000198306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 2 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: -1731.23691349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4831 1.8742 0.8634 2.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3870 -128.7685 -159.8566 11.4186 -1.0833 2.2809

JOB |

Energies

Energy Value Units
SCF Done: -1731.23679171 Eh
Zero-point correction 0.318893 Eh
Thermal correction to Energy 0.343386 Eh
Thermal correction to Enthalpy 0.344330 Eh
Thermal correction to Gibbs Free Energy 0.260076 Eh
Sum of electronic and zero-point Energies -1730.917899 Eh
Sum of electronic and thermal Energies -1730.893406 Eh
Sum of electronic and thermal Enthalpies -1730.892462 Eh
Sum of electronic and thermal Free Energies -1730.976716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4254 -2.0372 -0.5189 2.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9351 -128.8782 -159.8842 -9.7155 2.7228 -2.5223

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