GENERAL INFO

Title: 000254916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6
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: -599.315494441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3455 3.4558 -0.0975 3.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5052 -73.9187 -77.7507 0.4547 0.0636 -0.1228

JOB |

Energies

Energy Value Units
SCF Done: -599.315506566 Eh
Zero-point correction 0.158053 Eh
Thermal correction to Energy 0.169075 Eh
Thermal correction to Enthalpy 0.170019 Eh
Thermal correction to Gibbs Free Energy 0.121058 Eh
Sum of electronic and zero-point Energies -599.157453 Eh
Sum of electronic and thermal Energies -599.146432 Eh
Sum of electronic and thermal Enthalpies -599.145488 Eh
Sum of electronic and thermal Free Energies -599.194448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4292 3.4477 0.0129 3.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4914 -74.2003 -77.7554 0.0685 0.0558 -0.0223

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