GENERAL INFO

Title: 000267898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6
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: -677.715165016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5013 2.1332 0.5213 7.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3458 -86.6826 -86.5722 -1.4512 -0.3888 1.0223

JOB |

Energies

Energy Value Units
SCF Done: -677.715185072 Eh
Zero-point correction 0.211421 Eh
Thermal correction to Energy 0.224989 Eh
Thermal correction to Enthalpy 0.225933 Eh
Thermal correction to Gibbs Free Energy 0.170719 Eh
Sum of electronic and zero-point Energies -677.503764 Eh
Sum of electronic and thermal Energies -677.490196 Eh
Sum of electronic and thermal Enthalpies -677.489252 Eh
Sum of electronic and thermal Free Energies -677.544466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1617 3.1286 0.1043 7.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7320 -87.0493 -87.7514 5.0667 -1.3831 0.4189

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