GENERAL INFO

Title: 000240887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5S
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: -1291.67574370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0258 -3.7059 0.0295 4.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0047 -136.0284 -133.9458 -3.4825 -0.3906 -0.2039

JOB |

Energies

Energy Value Units
SCF Done: -1291.67575051 Eh
Zero-point correction 0.328358 Eh
Thermal correction to Energy 0.349706 Eh
Thermal correction to Enthalpy 0.350650 Eh
Thermal correction to Gibbs Free Energy 0.273106 Eh
Sum of electronic and zero-point Energies -1291.347393 Eh
Sum of electronic and thermal Energies -1291.326044 Eh
Sum of electronic and thermal Enthalpies -1291.325100 Eh
Sum of electronic and thermal Free Energies -1291.402645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0440 3.6920 -0.1747 4.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4175 -135.4192 -133.9739 -3.8148 0.4523 0.2820

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