GENERAL INFO

Title: 000243304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5
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: -660.599166090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7134 2.0194 0.0304 2.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1609 -63.4030 -96.0054 3.7054 -0.3925 1.0764

JOB |

Energies

Energy Value Units
SCF Done: -660.599166487 Eh
Zero-point correction 0.204907 Eh
Thermal correction to Energy 0.217823 Eh
Thermal correction to Enthalpy 0.218767 Eh
Thermal correction to Gibbs Free Energy 0.165337 Eh
Sum of electronic and zero-point Energies -660.394260 Eh
Sum of electronic and thermal Energies -660.381343 Eh
Sum of electronic and thermal Enthalpies -660.380399 Eh
Sum of electronic and thermal Free Energies -660.433829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7655 -1.9744 0.0120 2.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2096 -63.5276 -96.0539 -3.8351 0.0169 0.0348

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