GENERAL INFO

Title: 000192327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -1295.54968440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4111 -2.4020 -1.4509 2.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3665 -109.2373 -139.9604 -10.8682 14.1030 -9.5844

JOB |

Energies

Energy Value Units
SCF Done: -1295.54964382 Eh
Zero-point correction 0.340404 Eh
Thermal correction to Energy 0.362609 Eh
Thermal correction to Enthalpy 0.363553 Eh
Thermal correction to Gibbs Free Energy 0.283217 Eh
Sum of electronic and zero-point Energies -1295.209240 Eh
Sum of electronic and thermal Energies -1295.187035 Eh
Sum of electronic and thermal Enthalpies -1295.186091 Eh
Sum of electronic and thermal Free Energies -1295.266427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6388 2.4212 -1.3324 2.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6169 -111.6289 -138.7345 -11.4554 -15.4503 9.7186

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