GENERAL INFO

Title: 000147196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -543.333994502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7424 2.4783 -0.0010 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2151 -52.9950 -55.2051 -5.8273 0.0018 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -543.333992699 Eh
Zero-point correction 0.079090 Eh
Thermal correction to Energy 0.086877 Eh
Thermal correction to Enthalpy 0.087821 Eh
Thermal correction to Gibbs Free Energy 0.045796 Eh
Sum of electronic and zero-point Energies -543.254903 Eh
Sum of electronic and thermal Energies -543.247116 Eh
Sum of electronic and thermal Enthalpies -543.246172 Eh
Sum of electronic and thermal Free Energies -543.288197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7737 2.4687 0.0010 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0294 -53.1966 -55.2051 6.2284 0.0018 -0.0006

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