GENERAL INFO

Title: 000230059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6
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: -717.061639275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3043 2.6757 -0.0029 2.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2960 -89.3660 -96.1267 0.1445 -0.4196 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -717.061648889 Eh
Zero-point correction 0.239555 Eh
Thermal correction to Energy 0.255429 Eh
Thermal correction to Enthalpy 0.256373 Eh
Thermal correction to Gibbs Free Energy 0.196919 Eh
Sum of electronic and zero-point Energies -716.822094 Eh
Sum of electronic and thermal Energies -716.806220 Eh
Sum of electronic and thermal Enthalpies -716.805276 Eh
Sum of electronic and thermal Free Energies -716.864730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3238 2.6734 0.0085 2.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2624 -89.3224 -96.1339 0.1136 -0.0141 -0.0091

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