GENERAL INFO

Title: 000095868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -561.195605415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1252 0.0454 -0.0007 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8774 -77.6464 -70.3375 9.8581 -0.0042 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -561.195594549 Eh
Zero-point correction 0.151290 Eh
Thermal correction to Energy 0.162047 Eh
Thermal correction to Enthalpy 0.162991 Eh
Thermal correction to Gibbs Free Energy 0.114077 Eh
Sum of electronic and zero-point Energies -561.044304 Eh
Sum of electronic and thermal Energies -561.033548 Eh
Sum of electronic and thermal Enthalpies -561.032604 Eh
Sum of electronic and thermal Free Energies -561.081517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1236 0.0750 0.0009 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4521 -78.1448 -70.3373 -9.1405 0.0009 -0.0012

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