GENERAL INFO

Title: 000079820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 3 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: -1486.62573246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6511 3.1697 2.4567 9.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4787 -123.4482 -125.2153 5.9573 3.7039 -6.2656

JOB |

Energies

Energy Value Units
SCF Done: -1486.62571922 Eh
Zero-point correction 0.283512 Eh
Thermal correction to Energy 0.304311 Eh
Thermal correction to Enthalpy 0.305255 Eh
Thermal correction to Gibbs Free Energy 0.230661 Eh
Sum of electronic and zero-point Energies -1486.342207 Eh
Sum of electronic and thermal Energies -1486.321408 Eh
Sum of electronic and thermal Enthalpies -1486.320464 Eh
Sum of electronic and thermal Free Energies -1486.395059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5658 3.7367 1.8933 9.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5083 -125.2699 -121.8845 5.8970 2.2659 -5.1982

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