GENERAL INFO

Title: 000241172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4
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: -489.904588960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7619 -4.8845 0.5120 6.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7020 -66.2215 -65.5544 -4.8545 0.3709 1.5764

JOB |

Energies

Energy Value Units
SCF Done: -489.904575209 Eh
Zero-point correction 0.147528 Eh
Thermal correction to Energy 0.156589 Eh
Thermal correction to Enthalpy 0.157533 Eh
Thermal correction to Gibbs Free Energy 0.111377 Eh
Sum of electronic and zero-point Energies -489.757047 Eh
Sum of electronic and thermal Energies -489.747987 Eh
Sum of electronic and thermal Enthalpies -489.747042 Eh
Sum of electronic and thermal Free Energies -489.793198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8888 4.7397 -0.6609 6.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7188 -67.2831 -64.8872 -3.9698 0.6759 -1.2196

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