GENERAL INFO

Title: 000271890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N6S
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: -1268.45145686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1237 -4.2924 3.0882 6.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5980 -124.5463 -124.9487 -15.6198 12.6938 -8.3960

JOB |

Energies

Energy Value Units
SCF Done: -1268.45132813 Eh
Zero-point correction 0.287328 Eh
Thermal correction to Energy 0.307511 Eh
Thermal correction to Enthalpy 0.308455 Eh
Thermal correction to Gibbs Free Energy 0.236489 Eh
Sum of electronic and zero-point Energies -1268.164001 Eh
Sum of electronic and thermal Energies -1268.143817 Eh
Sum of electronic and thermal Enthalpies -1268.142873 Eh
Sum of electronic and thermal Free Energies -1268.214839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1096 5.2703 -0.5272 6.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2093 -116.5328 -133.2158 -19.4283 4.6872 1.1152

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