GENERAL INFO

Title: 000235680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O2
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: -665.785295552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5492 0.0013 -2.8856 2.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2740 -79.6760 -84.3074 4.8805 -9.3793 1.2234

JOB |

Energies

Energy Value Units
SCF Done: -665.785306640 Eh
Zero-point correction 0.239101 Eh
Thermal correction to Energy 0.254041 Eh
Thermal correction to Enthalpy 0.254985 Eh
Thermal correction to Gibbs Free Energy 0.196232 Eh
Sum of electronic and zero-point Energies -665.546206 Eh
Sum of electronic and thermal Energies -665.531266 Eh
Sum of electronic and thermal Enthalpies -665.530322 Eh
Sum of electronic and thermal Free Energies -665.589075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5475 -1.2794 -2.5864 2.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3599 -79.0314 -86.5009 -1.9368 -9.5998 0.0305

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