GENERAL INFO

Title: 000166830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -545.900799988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1816 0.0800 1.2292 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7174 -61.1102 -57.6298 16.8771 1.0645 -3.9129

JOB |

Energies

Energy Value Units
SCF Done: -545.900820918 Eh
Zero-point correction 0.125754 Eh
Thermal correction to Energy 0.135769 Eh
Thermal correction to Enthalpy 0.136713 Eh
Thermal correction to Gibbs Free Energy 0.090652 Eh
Sum of electronic and zero-point Energies -545.775067 Eh
Sum of electronic and thermal Energies -545.765052 Eh
Sum of electronic and thermal Enthalpies -545.764108 Eh
Sum of electronic and thermal Free Energies -545.810169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2374 0.4063 -0.8125 6.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4657 -62.9535 -57.1757 -17.0088 0.1399 2.6211

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