GENERAL INFO

Title: 000063032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1241.27882976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7793 -0.1016 4.0783 4.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5693 -119.9442 -144.9036 -2.8360 -1.3218 1.0675

JOB |

Energies

Energy Value Units
SCF Done: -1241.27880859 Eh
Zero-point correction 0.332436 Eh
Thermal correction to Energy 0.352210 Eh
Thermal correction to Enthalpy 0.353154 Eh
Thermal correction to Gibbs Free Energy 0.284922 Eh
Sum of electronic and zero-point Energies -1240.946372 Eh
Sum of electronic and thermal Energies -1240.926598 Eh
Sum of electronic and thermal Enthalpies -1240.925654 Eh
Sum of electronic and thermal Free Energies -1240.993887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8763 0.3839 -4.0411 4.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5873 -118.9998 -144.1283 3.5304 -0.0226 1.1616

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