GENERAL INFO

Title: 000108319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 2 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: -1316.34942834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2822 4.6840 -5.0954 9.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4273 -144.7557 -134.2862 -26.0431 4.0582 11.5327

JOB |

Energies

Energy Value Units
SCF Done: -1316.34938131 Eh
Zero-point correction 0.332514 Eh
Thermal correction to Energy 0.355076 Eh
Thermal correction to Enthalpy 0.356020 Eh
Thermal correction to Gibbs Free Energy 0.278226 Eh
Sum of electronic and zero-point Energies -1316.016868 Eh
Sum of electronic and thermal Energies -1315.994306 Eh
Sum of electronic and thermal Enthalpies -1315.993362 Eh
Sum of electronic and thermal Free Energies -1316.071155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5368 3.6313 -5.6077 9.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6425 -138.7160 -137.0891 -25.7552 8.5005 11.1635

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