GENERAL INFO

Title: 000185805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -545.010684583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7694 -0.5890 0.0037 2.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9296 -50.5712 -55.2867 1.9090 -0.0010 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -545.010683614 Eh
Zero-point correction 0.112616 Eh
Thermal correction to Energy 0.122960 Eh
Thermal correction to Enthalpy 0.123904 Eh
Thermal correction to Gibbs Free Energy 0.075698 Eh
Sum of electronic and zero-point Energies -544.898067 Eh
Sum of electronic and thermal Energies -544.887724 Eh
Sum of electronic and thermal Enthalpies -544.886780 Eh
Sum of electronic and thermal Free Energies -544.934985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2240 0.6768 -0.0002 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2872 -50.6232 -55.2867 1.1694 -0.0045 0.0044

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