GENERAL INFO

Title: 000050198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -1066.91350429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8424 -1.9321 -2.8645 5.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1794 -108.2215 -113.4631 -1.2902 7.2441 -0.0785

JOB |

Energies

Energy Value Units
SCF Done: -1066.91340779 Eh
Zero-point correction 0.281003 Eh
Thermal correction to Energy 0.296191 Eh
Thermal correction to Enthalpy 0.297135 Eh
Thermal correction to Gibbs Free Energy 0.236830 Eh
Sum of electronic and zero-point Energies -1066.632405 Eh
Sum of electronic and thermal Energies -1066.617217 Eh
Sum of electronic and thermal Enthalpies -1066.616272 Eh
Sum of electronic and thermal Free Energies -1066.676578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7692 3.2813 -1.3700 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8809 -110.6605 -108.7921 -5.6435 -2.2457 -0.7397

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