GENERAL INFO

Title: 000276748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174508
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: -599.290803171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5028 -0.1924 -0.0003 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6709 -63.0815 -80.6123 -4.5540 -0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -599.290805357 Eh
Zero-point correction 0.158687 Eh
Thermal correction to Energy 0.169367 Eh
Thermal correction to Enthalpy 0.170311 Eh
Thermal correction to Gibbs Free Energy 0.122562 Eh
Sum of electronic and zero-point Energies -599.132119 Eh
Sum of electronic and thermal Energies -599.121438 Eh
Sum of electronic and thermal Enthalpies -599.120494 Eh
Sum of electronic and thermal Free Energies -599.168243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 -0.2168 0.0003 1.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3593 -63.2221 -80.6123 4.4319 -0.0007 0.0001

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