GENERAL INFO

Title: 000058916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -627.700360786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3865 4.0404 -0.6800 4.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8646 -74.4587 -75.4181 4.4569 -4.7189 0.4014

JOB |

Energies

Energy Value Units
SCF Done: -627.700370382 Eh
Zero-point correction 0.231942 Eh
Thermal correction to Energy 0.245920 Eh
Thermal correction to Enthalpy 0.246864 Eh
Thermal correction to Gibbs Free Energy 0.191592 Eh
Sum of electronic and zero-point Energies -627.468429 Eh
Sum of electronic and thermal Energies -627.454450 Eh
Sum of electronic and thermal Enthalpies -627.453506 Eh
Sum of electronic and thermal Free Energies -627.508778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5593 3.9938 0.5708 4.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3613 -74.9104 -75.5004 -5.8845 -4.9182 -0.6815

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