GENERAL INFO

Title: 000147778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -716.222737820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 1.5562 -0.0025 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3541 -59.8119 -97.9407 12.4628 -0.0092 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -716.222732943 Eh
Zero-point correction 0.232468 Eh
Thermal correction to Energy 0.247246 Eh
Thermal correction to Enthalpy 0.248190 Eh
Thermal correction to Gibbs Free Energy 0.190076 Eh
Sum of electronic and zero-point Energies -715.990265 Eh
Sum of electronic and thermal Energies -715.975487 Eh
Sum of electronic and thermal Enthalpies -715.974542 Eh
Sum of electronic and thermal Free Energies -716.032657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3968 -1.5673 0.0029 1.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
9.7489 -60.3932 -97.9406 -10.4151 0.0088 0.0031

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