GENERAL INFO

Title: 000221549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N6
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: -676.430921621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 4.3226 0.0168 4.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9863 -108.8952 -104.6019 0.1716 -12.3294 -0.2457

JOB |

Energies

Energy Value Units
SCF Done: -676.430904270 Eh
Zero-point correction 0.183322 Eh
Thermal correction to Energy 0.199507 Eh
Thermal correction to Enthalpy 0.200451 Eh
Thermal correction to Gibbs Free Energy 0.137194 Eh
Sum of electronic and zero-point Energies -676.247582 Eh
Sum of electronic and thermal Energies -676.231397 Eh
Sum of electronic and thermal Enthalpies -676.230453 Eh
Sum of electronic and thermal Free Energies -676.293711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -4.3228 0.0190 4.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8800 -108.0948 -101.7056 0.1076 12.5328 0.0333

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