GENERAL INFO

Title: 000152327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98813
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: -398.927788233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3145 1.3920 -1.0749 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7005 -49.7105 -58.1897 -13.3360 -3.6163 -0.4224

JOB |

Energies

Energy Value Units
SCF Done: -398.927750870 Eh
Zero-point correction 0.169911 Eh
Thermal correction to Energy 0.179492 Eh
Thermal correction to Enthalpy 0.180436 Eh
Thermal correction to Gibbs Free Energy 0.132316 Eh
Sum of electronic and zero-point Energies -398.757839 Eh
Sum of electronic and thermal Energies -398.748259 Eh
Sum of electronic and thermal Enthalpies -398.747315 Eh
Sum of electronic and thermal Free Energies -398.795435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2699 -1.6847 0.6084 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0414 -50.9606 -58.0054 12.0241 7.0598 1.4537

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