GENERAL INFO

Title: 000251731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O
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: -605.467379223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0998 -1.9185 -1.0686 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0991 -88.7747 -74.1019 13.1706 -3.8873 4.1942

JOB |

Energies

Energy Value Units
SCF Done: -605.467407950 Eh
Zero-point correction 0.198368 Eh
Thermal correction to Energy 0.213222 Eh
Thermal correction to Enthalpy 0.214166 Eh
Thermal correction to Gibbs Free Energy 0.154248 Eh
Sum of electronic and zero-point Energies -605.269040 Eh
Sum of electronic and thermal Energies -605.254186 Eh
Sum of electronic and thermal Enthalpies -605.253242 Eh
Sum of electronic and thermal Free Energies -605.313160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9311 2.2255 1.1052 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7916 -87.2855 -74.8790 -10.4958 6.1848 4.7712

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