GENERAL INFO

Title: 000147627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -599.329183660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5210 1.6505 -0.0002 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5422 -54.9791 -80.9926 4.0579 0.0014 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -599.329181129 Eh
Zero-point correction 0.159671 Eh
Thermal correction to Energy 0.170393 Eh
Thermal correction to Enthalpy 0.171337 Eh
Thermal correction to Gibbs Free Energy 0.123181 Eh
Sum of electronic and zero-point Energies -599.169510 Eh
Sum of electronic and thermal Energies -599.158788 Eh
Sum of electronic and thermal Enthalpies -599.157844 Eh
Sum of electronic and thermal Free Energies -599.206000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4977 1.6716 -0.0002 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6268 -55.1260 -80.9926 4.2597 0.0011 -0.0008

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