GENERAL INFO

Title: 000256702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3
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: -437.035600894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0222 -3.3925 -0.1520 3.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5596 -49.1817 -62.3409 -2.1663 0.6359 1.2304

JOB |

Energies

Energy Value Units
SCF Done: -437.035575501 Eh
Zero-point correction 0.174039 Eh
Thermal correction to Energy 0.184566 Eh
Thermal correction to Enthalpy 0.185511 Eh
Thermal correction to Gibbs Free Energy 0.137141 Eh
Sum of electronic and zero-point Energies -436.861537 Eh
Sum of electronic and thermal Energies -436.851009 Eh
Sum of electronic and thermal Enthalpies -436.850065 Eh
Sum of electronic and thermal Free Energies -436.898435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5000 -3.3549 0.1627 3.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7795 -50.3051 -62.4183 -3.2995 0.9665 0.1378

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