GENERAL INFO

Title: 000019903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -370.848371068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1935 -2.2579 -0.2350 3.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8928 -31.9181 -39.5951 0.2591 -0.1757 0.6830

JOB |

Energies

Energy Value Units
SCF Done: -370.848360698 Eh
Zero-point correction 0.122888 Eh
Thermal correction to Energy 0.131004 Eh
Thermal correction to Enthalpy 0.131948 Eh
Thermal correction to Gibbs Free Energy 0.090636 Eh
Sum of electronic and zero-point Energies -370.725473 Eh
Sum of electronic and thermal Energies -370.717357 Eh
Sum of electronic and thermal Enthalpies -370.716413 Eh
Sum of electronic and thermal Free Energies -370.757725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8623 1.3283 0.0817 3.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0305 -33.9812 -39.6499 3.8145 0.0751 0.1614

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