GENERAL INFO

Title: 000202849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 1 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: -1202.11950807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3215 0.1794 -2.1283 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0222 -117.9486 -129.6349 -12.6727 7.3488 0.8855

JOB |

Energies

Energy Value Units
SCF Done: -1202.11953069 Eh
Zero-point correction 0.307747 Eh
Thermal correction to Energy 0.326020 Eh
Thermal correction to Enthalpy 0.326964 Eh
Thermal correction to Gibbs Free Energy 0.259807 Eh
Sum of electronic and zero-point Energies -1201.811783 Eh
Sum of electronic and thermal Energies -1201.793511 Eh
Sum of electronic and thermal Enthalpies -1201.792567 Eh
Sum of electronic and thermal Free Energies -1201.859724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4062 0.0353 -2.0393 3.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6697 -116.8927 -130.2295 -11.5886 8.4477 -0.4814

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