GENERAL INFO

Title: 000142067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72891
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: -552.370432206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1170 3.9974 0.0663 4.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5593 -68.6223 -82.3264 3.0036 0.1548 0.0985

JOB |

Energies

Energy Value Units
SCF Done: -552.370418208 Eh
Zero-point correction 0.214816 Eh
Thermal correction to Energy 0.226522 Eh
Thermal correction to Enthalpy 0.227466 Eh
Thermal correction to Gibbs Free Energy 0.176391 Eh
Sum of electronic and zero-point Energies -552.155602 Eh
Sum of electronic and thermal Energies -552.143896 Eh
Sum of electronic and thermal Enthalpies -552.142952 Eh
Sum of electronic and thermal Free Energies -552.194027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0358 4.0399 -0.0067 4.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0481 -68.8935 -82.3272 2.6420 -0.0199 0.0110

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