GENERAL INFO

Title: 000248809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -568.397871465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6878 2.0086 0.0011 3.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4136 -66.3979 -83.6102 7.8293 -1.0603 0.7711

JOB |

Energies

Energy Value Units
SCF Done: -568.397870542 Eh
Zero-point correction 0.201128 Eh
Thermal correction to Energy 0.213551 Eh
Thermal correction to Enthalpy 0.214495 Eh
Thermal correction to Gibbs Free Energy 0.161941 Eh
Sum of electronic and zero-point Energies -568.196743 Eh
Sum of electronic and thermal Energies -568.184319 Eh
Sum of electronic and thermal Enthalpies -568.183375 Eh
Sum of electronic and thermal Free Energies -568.235930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6984 1.9941 -0.0184 3.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9054 -66.6919 -83.6078 7.3260 -1.2582 0.6719

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