GENERAL INFO

Title: 000223995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3
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: -551.212913611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9456 -4.4093 0.0002 5.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2138 -63.6161 -83.3337 -3.8755 0.0877 -0.0671

JOB |

Energies

Energy Value Units
SCF Done: -551.212936587 Eh
Zero-point correction 0.192530 Eh
Thermal correction to Energy 0.204510 Eh
Thermal correction to Enthalpy 0.205455 Eh
Thermal correction to Gibbs Free Energy 0.155301 Eh
Sum of electronic and zero-point Energies -551.020406 Eh
Sum of electronic and thermal Energies -551.008426 Eh
Sum of electronic and thermal Enthalpies -551.007482 Eh
Sum of electronic and thermal Free Energies -551.057636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0450 4.3414 0.0008 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3913 -63.9419 -83.3342 4.2611 -0.0853 -0.0646

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