GENERAL INFO

Title: 000183398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -1295.49724146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7626 1.8345 0.1049 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6982 -122.9518 -142.8023 -5.0089 6.7464 -5.9142

JOB |

Energies

Energy Value Units
SCF Done: -1295.49719833 Eh
Zero-point correction 0.328376 Eh
Thermal correction to Energy 0.349051 Eh
Thermal correction to Enthalpy 0.349995 Eh
Thermal correction to Gibbs Free Energy 0.275845 Eh
Sum of electronic and zero-point Energies -1295.168822 Eh
Sum of electronic and thermal Energies -1295.148148 Eh
Sum of electronic and thermal Enthalpies -1295.147203 Eh
Sum of electronic and thermal Free Energies -1295.221353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8622 1.5138 0.7265 3.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8181 -121.9906 -144.3910 -7.3110 3.5121 1.6064

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