GENERAL INFO

Title: 000135868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3
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: -436.860004179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3489 -3.7237 4.9563 7.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5135 -62.0775 -60.4480 7.4110 -5.6433 6.2591

JOB |

Energies

Energy Value Units
SCF Done: -436.860028560 Eh
Zero-point correction 0.170628 Eh
Thermal correction to Energy 0.180954 Eh
Thermal correction to Enthalpy 0.181898 Eh
Thermal correction to Gibbs Free Energy 0.134379 Eh
Sum of electronic and zero-point Energies -436.689401 Eh
Sum of electronic and thermal Energies -436.679075 Eh
Sum of electronic and thermal Enthalpies -436.678130 Eh
Sum of electronic and thermal Free Energies -436.725649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1826 0.0898 4.7728 7.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9992 -53.8475 -60.4399 -0.2733 -8.7284 -0.1575

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