GENERAL INFO

Title: 000028909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1068.10135615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5956 1.3770 -0.8420 1.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6347 -102.1605 -114.5231 -5.0500 -1.0548 2.7140

JOB |

Energies

Energy Value Units
SCF Done: -1068.10137963 Eh
Zero-point correction 0.299995 Eh
Thermal correction to Energy 0.317644 Eh
Thermal correction to Enthalpy 0.318588 Eh
Thermal correction to Gibbs Free Energy 0.252262 Eh
Sum of electronic and zero-point Energies -1067.801385 Eh
Sum of electronic and thermal Energies -1067.783736 Eh
Sum of electronic and thermal Enthalpies -1067.782791 Eh
Sum of electronic and thermal Free Energies -1067.849118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5918 -1.0644 -1.2152 1.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5612 -101.7553 -114.7324 -5.7192 -0.4983 1.2149

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