GENERAL INFO

Title: 000154716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1217.00845874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8368 -5.3061 -5.1992 8.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9432 -119.4657 -129.5475 0.3923 9.1108 -15.0929

JOB |

Energies

Energy Value Units
SCF Done: -1217.00845295 Eh
Zero-point correction 0.282891 Eh
Thermal correction to Energy 0.302267 Eh
Thermal correction to Enthalpy 0.303211 Eh
Thermal correction to Gibbs Free Energy 0.232660 Eh
Sum of electronic and zero-point Energies -1216.725562 Eh
Sum of electronic and thermal Energies -1216.706186 Eh
Sum of electronic and thermal Enthalpies -1216.705242 Eh
Sum of electronic and thermal Free Energies -1216.775793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6689 5.7602 -4.8233 8.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6153 -118.4904 -129.5598 3.7196 -9.4726 14.1532

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