GENERAL INFO

Title: 000034330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1601.08110756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9051 -2.6336 -0.2346 3.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4914 -135.7323 -134.6991 7.3043 -4.4606 2.0206

JOB |

Energies

Energy Value Units
SCF Done: -1601.08094582 Eh
Zero-point correction 0.313973 Eh
Thermal correction to Energy 0.337556 Eh
Thermal correction to Enthalpy 0.338501 Eh
Thermal correction to Gibbs Free Energy 0.257920 Eh
Sum of electronic and zero-point Energies -1600.766973 Eh
Sum of electronic and thermal Energies -1600.743389 Eh
Sum of electronic and thermal Enthalpies -1600.742445 Eh
Sum of electronic and thermal Free Energies -1600.823026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6399 -1.5260 2.3669 3.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8531 -135.6959 -133.4448 -9.9212 3.9512 0.5514

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