GENERAL INFO

Title: 000037463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -398.951974736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9626 -3.2546 0.6598 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5586 -53.8535 -57.3516 -0.3464 -9.3929 -0.1968

JOB |

Energies

Energy Value Units
SCF Done: -398.951984910 Eh
Zero-point correction 0.169294 Eh
Thermal correction to Energy 0.179127 Eh
Thermal correction to Enthalpy 0.180071 Eh
Thermal correction to Gibbs Free Energy 0.133347 Eh
Sum of electronic and zero-point Energies -398.782691 Eh
Sum of electronic and thermal Energies -398.772858 Eh
Sum of electronic and thermal Enthalpies -398.771914 Eh
Sum of electronic and thermal Free Energies -398.818637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2136 3.0563 0.3689 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9115 -54.1723 -57.5752 1.2378 9.1517 0.5837

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