GENERAL INFO

Title: 000155947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -638.485789763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 0.0000 0.0000 0.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5138 -77.5921 -84.0273 0.0000 0.0000 -4.5747

JOB |

Energies

Energy Value Units
SCF Done: -638.485789549 Eh
Zero-point correction 0.187018 Eh
Thermal correction to Energy 0.199447 Eh
Thermal correction to Enthalpy 0.200391 Eh
Thermal correction to Gibbs Free Energy 0.148719 Eh
Sum of electronic and zero-point Energies -638.298772 Eh
Sum of electronic and thermal Energies -638.286343 Eh
Sum of electronic and thermal Enthalpies -638.285399 Eh
Sum of electronic and thermal Free Energies -638.337071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 0.0000 0.0000 0.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7109 -78.1173 -83.5021 0.0000 -0.0001 -4.9025

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