GENERAL INFO

Title: 000249108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O2
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: -587.308548151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7397 -2.7519 0.6856 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3547 -70.1556 -68.9225 -9.7502 -1.6753 -0.7560

JOB |

Energies

Energy Value Units
SCF Done: -587.308520045 Eh
Zero-point correction 0.183239 Eh
Thermal correction to Energy 0.195244 Eh
Thermal correction to Enthalpy 0.196188 Eh
Thermal correction to Gibbs Free Energy 0.145103 Eh
Sum of electronic and zero-point Energies -587.125281 Eh
Sum of electronic and thermal Energies -587.113276 Eh
Sum of electronic and thermal Enthalpies -587.112332 Eh
Sum of electronic and thermal Free Energies -587.163417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7842 2.7588 0.5254 3.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1122 -70.0645 -68.8658 -10.0137 2.5464 0.5934

Report data Creative Commons License
This HTML file Creative Commons License