GENERAL INFO

Title: 000147826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 S 3
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: -1976.99748426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4888 -4.2750 2.2846 5.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5092 -142.1893 -158.4105 -2.1654 -1.0669 -0.0548

JOB |

Energies

Energy Value Units
SCF Done: -1976.99743481 Eh
Zero-point correction 0.294579 Eh
Thermal correction to Energy 0.316698 Eh
Thermal correction to Enthalpy 0.317642 Eh
Thermal correction to Gibbs Free Energy 0.239750 Eh
Sum of electronic and zero-point Energies -1976.702856 Eh
Sum of electronic and thermal Energies -1976.680737 Eh
Sum of electronic and thermal Enthalpies -1976.679793 Eh
Sum of electronic and thermal Free Energies -1976.757685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6179 4.7755 1.5867 5.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1320 -139.4718 -157.7154 2.3508 0.5800 -0.9167

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