GENERAL INFO

Title: 000246395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.771060162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5555 -0.9455 -0.0068 8.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9406 -84.2187 -98.8687 0.1592 0.0660 0.8259

JOB |

Energies

Energy Value Units
SCF Done: -699.771060253 Eh
Zero-point correction 0.230541 Eh
Thermal correction to Energy 0.245206 Eh
Thermal correction to Enthalpy 0.246150 Eh
Thermal correction to Gibbs Free Energy 0.187294 Eh
Sum of electronic and zero-point Energies -699.540519 Eh
Sum of electronic and thermal Energies -699.525855 Eh
Sum of electronic and thermal Enthalpies -699.524911 Eh
Sum of electronic and thermal Free Energies -699.583766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5566 0.9353 0.0047 8.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1962 -84.1967 -98.9152 -0.4030 0.0205 -0.0117

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