GENERAL INFO

Title: 000114735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -547.047160185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8792 -0.1560 1.1133 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8490 -72.5376 -56.7798 1.4353 1.2261 5.9167

JOB |

Energies

Energy Value Units
SCF Done: -547.047138069 Eh
Zero-point correction 0.145691 Eh
Thermal correction to Energy 0.156886 Eh
Thermal correction to Enthalpy 0.157830 Eh
Thermal correction to Gibbs Free Energy 0.108414 Eh
Sum of electronic and zero-point Energies -546.901447 Eh
Sum of electronic and thermal Energies -546.890252 Eh
Sum of electronic and thermal Enthalpies -546.889308 Eh
Sum of electronic and thermal Free Energies -546.938724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9164 0.2868 1.0558 1.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0213 -74.1078 -55.1937 -1.5772 -1.9150 -2.4743

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