GENERAL INFO

Title: 000104562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -587.361557628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0103 4.7796 0.3753 7.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3725 -65.0777 -72.9854 5.5660 -1.8439 1.4904

JOB |

Energies

Energy Value Units
SCF Done: -587.361550765 Eh
Zero-point correction 0.184571 Eh
Thermal correction to Energy 0.196660 Eh
Thermal correction to Enthalpy 0.197604 Eh
Thermal correction to Gibbs Free Energy 0.146246 Eh
Sum of electronic and zero-point Energies -587.176980 Eh
Sum of electronic and thermal Energies -587.164891 Eh
Sum of electronic and thermal Enthalpies -587.163946 Eh
Sum of electronic and thermal Free Energies -587.215304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1025 4.6457 -0.5353 7.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5689 -65.5781 -72.9465 -5.2952 -1.8480 -1.7429

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