GENERAL INFO

Title: 000056837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 2
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: -704.992780882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5744 -1.7131 -0.4446 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6049 -101.3772 -87.6682 3.7944 8.6347 -2.9467

JOB |

Energies

Energy Value Units
SCF Done: -704.992778735 Eh
Zero-point correction 0.264576 Eh
Thermal correction to Energy 0.281738 Eh
Thermal correction to Enthalpy 0.282682 Eh
Thermal correction to Gibbs Free Energy 0.216331 Eh
Sum of electronic and zero-point Energies -704.728203 Eh
Sum of electronic and thermal Energies -704.711041 Eh
Sum of electronic and thermal Enthalpies -704.710097 Eh
Sum of electronic and thermal Free Energies -704.776448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5694 -1.7415 -0.3245 1.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4089 -101.8586 -87.2883 3.9588 8.3402 -1.9960

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