GENERAL INFO

Title: 000177684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -552.399580384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9385 3.7239 0.0003 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8686 -74.0244 -82.1051 6.6096 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.399560569 Eh
Zero-point correction 0.213273 Eh
Thermal correction to Energy 0.225696 Eh
Thermal correction to Enthalpy 0.226641 Eh
Thermal correction to Gibbs Free Energy 0.175427 Eh
Sum of electronic and zero-point Energies -552.186288 Eh
Sum of electronic and thermal Energies -552.173864 Eh
Sum of electronic and thermal Enthalpies -552.172920 Eh
Sum of electronic and thermal Free Energies -552.224133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0171 3.6606 0.0003 4.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6342 -74.7343 -82.1050 5.9507 0.0003 -0.0001

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