GENERAL INFO

Title: 000005480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2740
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: -1316.54032947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 0.3619 -0.8472 0.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1628 -123.5097 -132.9595 -5.2256 -2.7364 -2.9348

JOB |

Energies

Energy Value Units
SCF Done: -1316.54025079 Eh
Zero-point correction 0.337971 Eh
Thermal correction to Energy 0.359166 Eh
Thermal correction to Enthalpy 0.360110 Eh
Thermal correction to Gibbs Free Energy 0.285891 Eh
Sum of electronic and zero-point Energies -1316.202280 Eh
Sum of electronic and thermal Energies -1316.181085 Eh
Sum of electronic and thermal Enthalpies -1316.180141 Eh
Sum of electronic and thermal Free Energies -1316.254360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 -0.4430 -0.8103 0.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6411 -123.1551 -133.7255 -4.9238 3.1903 2.3594

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