GENERAL INFO

Title: 000271299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172157
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: -587.313825167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 2.0694 -0.0005 2.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8518 -73.7592 -72.5266 11.3741 -0.0032 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -587.313823654 Eh
Zero-point correction 0.182248 Eh
Thermal correction to Energy 0.194215 Eh
Thermal correction to Enthalpy 0.195160 Eh
Thermal correction to Gibbs Free Energy 0.144172 Eh
Sum of electronic and zero-point Energies -587.131576 Eh
Sum of electronic and thermal Energies -587.119608 Eh
Sum of electronic and thermal Enthalpies -587.118664 Eh
Sum of electronic and thermal Free Energies -587.169652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7179 2.0443 0.0005 2.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3837 -74.0829 -72.5265 -11.0717 -0.0034 -0.0033

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