GENERAL INFO

Title: 000058705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 3 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: -1391.63958678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7033 -0.2712 1.4711 6.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8598 -136.3966 -139.3967 -13.1055 0.2977 3.7597

JOB |

Energies

Energy Value Units
SCF Done: -1391.63961205 Eh
Zero-point correction 0.340670 Eh
Thermal correction to Energy 0.362429 Eh
Thermal correction to Enthalpy 0.363373 Eh
Thermal correction to Gibbs Free Energy 0.287385 Eh
Sum of electronic and zero-point Energies -1391.298942 Eh
Sum of electronic and thermal Energies -1391.277183 Eh
Sum of electronic and thermal Enthalpies -1391.276239 Eh
Sum of electronic and thermal Free Energies -1391.352227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6756 0.9260 -1.3171 6.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9432 -138.8696 -139.7462 14.1966 -0.1043 3.0217

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