GENERAL INFO

Title: 000285156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5
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: -583.199056343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5564 3.4839 -3.3076 7.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5382 -65.8238 -77.4991 6.8662 -6.4088 1.1892

JOB |

Energies

Energy Value Units
SCF Done: -583.199045892 Eh
Zero-point correction 0.167391 Eh
Thermal correction to Energy 0.178717 Eh
Thermal correction to Enthalpy 0.179661 Eh
Thermal correction to Gibbs Free Energy 0.129933 Eh
Sum of electronic and zero-point Energies -583.031655 Eh
Sum of electronic and thermal Energies -583.020329 Eh
Sum of electronic and thermal Enthalpies -583.019385 Eh
Sum of electronic and thermal Free Energies -583.069113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5252 -3.6639 3.1620 7.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4408 -66.4651 -76.8442 -7.6951 5.8256 1.1536

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