GENERAL INFO

Title: 000164433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4
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: -489.865369206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9068 -2.1659 1.8266 3.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1463 -64.0960 -58.0929 -10.7670 -2.2387 2.6390

JOB |

Energies

Energy Value Units
SCF Done: -489.865368221 Eh
Zero-point correction 0.148623 Eh
Thermal correction to Energy 0.157602 Eh
Thermal correction to Enthalpy 0.158547 Eh
Thermal correction to Gibbs Free Energy 0.112462 Eh
Sum of electronic and zero-point Energies -489.716745 Eh
Sum of electronic and thermal Energies -489.707766 Eh
Sum of electronic and thermal Enthalpies -489.706822 Eh
Sum of electronic and thermal Free Energies -489.752906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 0.5219 -2.6890 3.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9892 -58.2584 -63.0476 9.2173 -6.1196 3.5045

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