GENERAL INFO

Title: 000273487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5
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: -660.606586286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4484 0.6041 0.0333 1.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1608 -68.2704 -92.8797 -1.5926 -0.2223 1.5876

JOB |

Energies

Energy Value Units
SCF Done: -660.606579834 Eh
Zero-point correction 0.203611 Eh
Thermal correction to Energy 0.216971 Eh
Thermal correction to Enthalpy 0.217915 Eh
Thermal correction to Gibbs Free Energy 0.162378 Eh
Sum of electronic and zero-point Energies -660.402968 Eh
Sum of electronic and thermal Energies -660.389609 Eh
Sum of electronic and thermal Enthalpies -660.388665 Eh
Sum of electronic and thermal Free Energies -660.444201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4297 0.6479 0.0049 1.5697

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1711 -68.3035 -92.9831 -1.6391 -0.0031 0.0138

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