GENERAL INFO

Title: 000239795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N6S
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: -1229.16827545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2503 -5.4057 -0.5246 5.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7525 -125.2551 -119.2013 -9.2633 -0.7356 -0.8890

JOB |

Energies

Energy Value Units
SCF Done: -1229.16825597 Eh
Zero-point correction 0.259518 Eh
Thermal correction to Energy 0.277924 Eh
Thermal correction to Enthalpy 0.278869 Eh
Thermal correction to Gibbs Free Energy 0.209062 Eh
Sum of electronic and zero-point Energies -1228.908738 Eh
Sum of electronic and thermal Energies -1228.890332 Eh
Sum of electronic and thermal Enthalpies -1228.889387 Eh
Sum of electronic and thermal Free Energies -1228.959194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 5.4254 0.2264 5.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7172 -125.1507 -119.1284 8.9967 0.1269 -0.6443

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