GENERAL INFO

Title: 000034519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5
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: -662.987445508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9705 0.3884 0.3035 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4424 -87.0385 -83.4178 3.0665 8.5215 3.7626

JOB |

Energies

Energy Value Units
SCF Done: -662.987462948 Eh
Zero-point correction 0.245101 Eh
Thermal correction to Energy 0.260300 Eh
Thermal correction to Enthalpy 0.261244 Eh
Thermal correction to Gibbs Free Energy 0.202742 Eh
Sum of electronic and zero-point Energies -662.742362 Eh
Sum of electronic and thermal Energies -662.727163 Eh
Sum of electronic and thermal Enthalpies -662.726219 Eh
Sum of electronic and thermal Free Energies -662.784721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9202 -0.6771 -0.2848 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6909 -86.3394 -83.4913 -4.9231 -8.3068 4.6073

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