GENERAL INFO

Title: 000037854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -544.611637324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2091 0.2551 -0.0086 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1255 -60.4834 -56.8660 10.9863 0.0166 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -544.611663984 Eh
Zero-point correction 0.101136 Eh
Thermal correction to Energy 0.110496 Eh
Thermal correction to Enthalpy 0.111440 Eh
Thermal correction to Gibbs Free Energy 0.066583 Eh
Sum of electronic and zero-point Energies -544.510528 Eh
Sum of electronic and thermal Energies -544.501168 Eh
Sum of electronic and thermal Enthalpies -544.500224 Eh
Sum of electronic and thermal Free Energies -544.545081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1216 0.6666 0.0086 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2656 -64.4609 -56.8666 -9.7867 0.0147 0.0095

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