GENERAL INFO

Title: 000251774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5
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: -661.738374196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2916 5.6265 1.8106 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3818 -92.7595 -88.9919 1.3316 3.7442 -2.1132

JOB |

Energies

Energy Value Units
SCF Done: -661.738382865 Eh
Zero-point correction 0.222100 Eh
Thermal correction to Energy 0.236010 Eh
Thermal correction to Enthalpy 0.236955 Eh
Thermal correction to Gibbs Free Energy 0.181182 Eh
Sum of electronic and zero-point Energies -661.516283 Eh
Sum of electronic and thermal Energies -661.502372 Eh
Sum of electronic and thermal Enthalpies -661.501428 Eh
Sum of electronic and thermal Free Energies -661.557200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1758 -5.9150 0.0058 5.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6570 -95.0275 -88.7396 1.8645 0.0230 -0.0070

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