GENERAL INFO

Title: 000250182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.139198462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 -5.2821 0.4158 5.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1688 -78.4108 -73.1409 18.0430 8.7051 -5.2180

JOB |

Energies

Energy Value Units
SCF Done: -586.139206494 Eh
Zero-point correction 0.160214 Eh
Thermal correction to Energy 0.171041 Eh
Thermal correction to Enthalpy 0.171985 Eh
Thermal correction to Gibbs Free Energy 0.123116 Eh
Sum of electronic and zero-point Energies -585.978992 Eh
Sum of electronic and thermal Energies -585.968165 Eh
Sum of electronic and thermal Enthalpies -585.967221 Eh
Sum of electronic and thermal Free Energies -586.016091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 5.1511 1.6559 5.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8283 -76.8879 -71.7814 22.2047 -4.3689 2.2693

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