GENERAL INFO

Title: 000130063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66820
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: -547.028920625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7679 0.2782 1.1085 1.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6273 -65.6886 -57.2032 -9.9265 1.1963 -9.6382

JOB |

Energies

Energy Value Units
SCF Done: -547.028895569 Eh
Zero-point correction 0.145975 Eh
Thermal correction to Energy 0.157154 Eh
Thermal correction to Enthalpy 0.158098 Eh
Thermal correction to Gibbs Free Energy 0.108001 Eh
Sum of electronic and zero-point Energies -546.882921 Eh
Sum of electronic and thermal Energies -546.871742 Eh
Sum of electronic and thermal Enthalpies -546.870797 Eh
Sum of electronic and thermal Free Energies -546.920895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8652 0.2091 -1.0505 1.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3249 -71.6780 -54.6610 2.9387 4.8284 7.1071

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