GENERAL INFO

Title: 000077620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58699
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: -1316.35473891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0454 6.4307 1.0637 6.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9852 -150.0584 -130.1445 -26.0826 -3.2389 -6.4084

JOB |

Energies

Energy Value Units
SCF Done: -1316.35468113 Eh
Zero-point correction 0.335891 Eh
Thermal correction to Energy 0.357106 Eh
Thermal correction to Enthalpy 0.358050 Eh
Thermal correction to Gibbs Free Energy 0.282782 Eh
Sum of electronic and zero-point Energies -1316.018790 Eh
Sum of electronic and thermal Energies -1315.997575 Eh
Sum of electronic and thermal Enthalpies -1315.996631 Eh
Sum of electronic and thermal Free Energies -1316.071899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2280 6.5022 -0.4036 6.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6034 -151.1470 -129.0349 24.8578 -0.4173 4.1375

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