GENERAL INFO

Title: 000099551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -637.372604949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2068 0.0003 0.0004 5.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7802 -58.8475 -84.9142 -0.0012 0.0010 -1.3651

JOB |

Energies

Energy Value Units
SCF Done: -637.372610452 Eh
Zero-point correction 0.164944 Eh
Thermal correction to Energy 0.176207 Eh
Thermal correction to Enthalpy 0.177151 Eh
Thermal correction to Gibbs Free Energy 0.127345 Eh
Sum of electronic and zero-point Energies -637.207666 Eh
Sum of electronic and thermal Energies -637.196403 Eh
Sum of electronic and thermal Enthalpies -637.195459 Eh
Sum of electronic and thermal Free Energies -637.245266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2069 0.0000 0.0000 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7671 -58.7759 -84.9856 0.0000 0.0000 0.0036

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