GENERAL INFO

Title: 000155924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95758
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: -437.012010390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9976 4.5398 -0.7452 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2194 -53.5544 -59.8911 5.3427 1.6959 0.2917

JOB |

Energies

Energy Value Units
SCF Done: -437.012012535 Eh
Zero-point correction 0.177750 Eh
Thermal correction to Energy 0.186484 Eh
Thermal correction to Enthalpy 0.187428 Eh
Thermal correction to Gibbs Free Energy 0.144483 Eh
Sum of electronic and zero-point Energies -436.834262 Eh
Sum of electronic and thermal Energies -436.825528 Eh
Sum of electronic and thermal Enthalpies -436.824584 Eh
Sum of electronic and thermal Free Energies -436.867530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9831 -4.5516 0.6908 4.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3182 -53.9359 -59.9365 -5.8618 -1.7111 0.3369

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