GENERAL INFO

Title: 000227470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N6
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: -561.183794427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0340 -7.6794 -0.7088 9.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6119 -63.4408 -70.1678 2.4824 -1.2844 1.1168

JOB |

Energies

Energy Value Units
SCF Done: -561.183777801 Eh
Zero-point correction 0.152681 Eh
Thermal correction to Energy 0.163048 Eh
Thermal correction to Enthalpy 0.163993 Eh
Thermal correction to Gibbs Free Energy 0.116249 Eh
Sum of electronic and zero-point Energies -561.031097 Eh
Sum of electronic and thermal Energies -561.020729 Eh
Sum of electronic and thermal Enthalpies -561.019785 Eh
Sum of electronic and thermal Free Energies -561.067528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1724 0.8232 0.0727 9.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6132 -63.5473 -69.7610 2.2384 1.8387 -1.9039

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