GENERAL INFO

Title: 000053352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33400
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: -436.953496647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2274 -0.9644 -1.1578 1.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2656 -58.3739 -57.6300 -14.4920 0.7743 -1.8331

JOB |

Energies

Energy Value Units
SCF Done: -436.953496436 Eh
Zero-point correction 0.172077 Eh
Thermal correction to Energy 0.183757 Eh
Thermal correction to Enthalpy 0.184701 Eh
Thermal correction to Gibbs Free Energy 0.132742 Eh
Sum of electronic and zero-point Energies -436.781419 Eh
Sum of electronic and thermal Energies -436.769739 Eh
Sum of electronic and thermal Enthalpies -436.768795 Eh
Sum of electronic and thermal Free Energies -436.820755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2381 0.9566 1.1620 1.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9158 -58.6800 -57.6362 15.2451 -0.7434 -1.8044

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