GENERAL INFO

Title: 000253946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157869
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: -587.308515925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1385 4.3280 -1.9001 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6236 -59.5917 -73.0301 13.6439 -8.7225 4.9036

JOB |

Energies

Energy Value Units
SCF Done: -587.308484335 Eh
Zero-point correction 0.183279 Eh
Thermal correction to Energy 0.195559 Eh
Thermal correction to Enthalpy 0.196503 Eh
Thermal correction to Gibbs Free Energy 0.144146 Eh
Sum of electronic and zero-point Energies -587.125205 Eh
Sum of electronic and thermal Energies -587.112925 Eh
Sum of electronic and thermal Enthalpies -587.111981 Eh
Sum of electronic and thermal Free Energies -587.164338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5067 3.7342 1.7331 8.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1123 -57.6657 -72.0260 -12.4738 -9.6880 -1.0307

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