GENERAL INFO

Title: 000292434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4
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: -530.258549573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.0920 -4.7957 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9513 -62.2142 -74.7851 -0.0016 -0.0009 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -530.258550816 Eh
Zero-point correction 0.194691 Eh
Thermal correction to Energy 0.206681 Eh
Thermal correction to Enthalpy 0.207626 Eh
Thermal correction to Gibbs Free Energy 0.155907 Eh
Sum of electronic and zero-point Energies -530.063860 Eh
Sum of electronic and thermal Energies -530.051869 Eh
Sum of electronic and thermal Enthalpies -530.050925 Eh
Sum of electronic and thermal Free Energies -530.102644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9334 4.8618 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9515 -62.2590 -75.0060 -0.0001 0.0000 -0.6199

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