GENERAL INFO

Title: 000294856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185921
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: -583.216699757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4066 -1.7186 1.2729 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2932 -67.3485 -74.2376 -12.4442 2.2157 -4.3676

JOB |

Energies

Energy Value Units
SCF Done: -583.216712771 Eh
Zero-point correction 0.170625 Eh
Thermal correction to Energy 0.181373 Eh
Thermal correction to Enthalpy 0.182317 Eh
Thermal correction to Gibbs Free Energy 0.132256 Eh
Sum of electronic and zero-point Energies -583.046088 Eh
Sum of electronic and thermal Energies -583.035340 Eh
Sum of electronic and thermal Enthalpies -583.034395 Eh
Sum of electronic and thermal Free Energies -583.084457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3415 -1.7772 -1.2103 2.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8759 -64.7461 -74.8972 10.2681 3.1932 3.6973

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