GENERAL INFO

Title: 000111500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1392.69191978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0279 -6.5697 2.4332 7.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7952 -136.7729 -146.7226 -15.9162 5.4493 5.7081

JOB |

Energies

Energy Value Units
SCF Done: -1392.69184009 Eh
Zero-point correction 0.357999 Eh
Thermal correction to Energy 0.382460 Eh
Thermal correction to Enthalpy 0.383404 Eh
Thermal correction to Gibbs Free Energy 0.302332 Eh
Sum of electronic and zero-point Energies -1392.333841 Eh
Sum of electronic and thermal Energies -1392.309380 Eh
Sum of electronic and thermal Enthalpies -1392.308436 Eh
Sum of electronic and thermal Free Energies -1392.389508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4200 6.7164 1.2067 7.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4979 -136.1864 -144.3095 -16.4723 -2.5362 -6.7214

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