GENERAL INFO

Title: 000080812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3
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: -551.146465173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5171 0.1363 -0.0004 4.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6442 -73.7792 -80.2197 3.4316 0.0013 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -551.146454034 Eh
Zero-point correction 0.191161 Eh
Thermal correction to Energy 0.202364 Eh
Thermal correction to Enthalpy 0.203308 Eh
Thermal correction to Gibbs Free Energy 0.153923 Eh
Sum of electronic and zero-point Energies -550.955293 Eh
Sum of electronic and thermal Energies -550.944090 Eh
Sum of electronic and thermal Enthalpies -550.943146 Eh
Sum of electronic and thermal Free Energies -550.992531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5192 -0.0078 -0.0004 4.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7882 -73.5696 -80.2197 3.8823 -0.0010 -0.0011

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