GENERAL INFO

Title: 000261240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N3O3
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: -545.871924957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0005 7.4248 -0.6119 7.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7782 -61.0517 -58.7546 -12.7736 1.8406 -0.1528

JOB |

Energies

Energy Value Units
SCF Done: -545.871928465 Eh
Zero-point correction 0.122952 Eh
Thermal correction to Energy 0.134156 Eh
Thermal correction to Enthalpy 0.135100 Eh
Thermal correction to Gibbs Free Energy 0.084507 Eh
Sum of electronic and zero-point Energies -545.748976 Eh
Sum of electronic and thermal Energies -545.737772 Eh
Sum of electronic and thermal Enthalpies -545.736828 Eh
Sum of electronic and thermal Free Energies -545.787421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 -7.4316 0.0252 7.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2715 -62.1008 -58.8195 -12.5107 0.1759 -0.0666

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