GENERAL INFO

Title: 000088153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56688
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: -398.897456953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7197 -0.0310 1.7638 3.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1546 -54.8680 -53.3656 -1.7732 2.3842 -0.2707

JOB |

Energies

Energy Value Units
SCF Done: -398.897521270 Eh
Zero-point correction 0.169612 Eh
Thermal correction to Energy 0.178152 Eh
Thermal correction to Enthalpy 0.179096 Eh
Thermal correction to Gibbs Free Energy 0.135859 Eh
Sum of electronic and zero-point Energies -398.727909 Eh
Sum of electronic and thermal Energies -398.719369 Eh
Sum of electronic and thermal Enthalpies -398.718425 Eh
Sum of electronic and thermal Free Energies -398.761662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8033 0.0056 1.6278 3.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3062 -54.5254 -53.2149 -1.1752 1.8542 -0.7178

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