GENERAL INFO

Title: 000201129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1331.20056716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3879 4.3082 3.5254 10.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1409 -131.1214 -141.0271 3.7771 27.0809 -4.3330

JOB |

Energies

Energy Value Units
SCF Done: -1331.20058325 Eh
Zero-point correction 0.299222 Eh
Thermal correction to Energy 0.320838 Eh
Thermal correction to Enthalpy 0.321782 Eh
Thermal correction to Gibbs Free Energy 0.246958 Eh
Sum of electronic and zero-point Energies -1330.901361 Eh
Sum of electronic and thermal Energies -1330.879745 Eh
Sum of electronic and thermal Enthalpies -1330.878801 Eh
Sum of electronic and thermal Free Energies -1330.953625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7305 2.5832 4.2942 10.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6707 -130.5522 -139.1410 -6.5234 24.6004 -1.0030

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