GENERAL INFO

Title: 000196640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 7 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: -1632.21948967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9848 6.7170 -4.8706 10.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6051 -139.0191 -151.2793 0.5459 9.8820 -5.9229

JOB |

Energies

Energy Value Units
SCF Done: -1632.21950109 Eh
Zero-point correction 0.332611 Eh
Thermal correction to Energy 0.359902 Eh
Thermal correction to Enthalpy 0.360846 Eh
Thermal correction to Gibbs Free Energy 0.271276 Eh
Sum of electronic and zero-point Energies -1631.886890 Eh
Sum of electronic and thermal Energies -1631.859599 Eh
Sum of electronic and thermal Enthalpies -1631.858655 Eh
Sum of electronic and thermal Free Energies -1631.948225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2619 6.6320 -4.6328 10.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8587 -137.9889 -151.9604 -1.0888 10.4289 -5.6678

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