GENERAL INFO

Title: 000257127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3O3
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: -662.474610519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6104 -2.2339 0.0081 6.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5538 -91.7390 -74.1311 -13.4872 12.4104 -0.5367

JOB |

Energies

Energy Value Units
SCF Done: -662.474631362 Eh
Zero-point correction 0.186962 Eh
Thermal correction to Energy 0.200451 Eh
Thermal correction to Enthalpy 0.201395 Eh
Thermal correction to Gibbs Free Energy 0.146625 Eh
Sum of electronic and zero-point Energies -662.287669 Eh
Sum of electronic and thermal Energies -662.274181 Eh
Sum of electronic and thermal Enthalpies -662.273237 Eh
Sum of electronic and thermal Free Energies -662.328006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6778 2.0183 0.1431 6.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9501 -92.5768 -74.4388 12.9706 -11.9274 -0.7353

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