GENERAL INFO

Title: 000179211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 3 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -430.951325442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9623 -5.4366 -0.6092 6.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1450 -56.7362 -49.2745 -4.5238 4.8417 2.2793

JOB |

Energies

Energy Value Units
SCF Done: -430.951332148 Eh
Zero-point correction 0.080149 Eh
Thermal correction to Energy 0.087101 Eh
Thermal correction to Enthalpy 0.088045 Eh
Thermal correction to Gibbs Free Energy 0.048955 Eh
Sum of electronic and zero-point Energies -430.871183 Eh
Sum of electronic and thermal Energies -430.864231 Eh
Sum of electronic and thermal Enthalpies -430.863287 Eh
Sum of electronic and thermal Free Energies -430.902377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5300 -5.9119 -0.7564 6.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1254 -58.5274 -48.4352 -4.2975 2.8346 1.3215

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