GENERAL INFO

Title: 000010701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -430.205740345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2917 3.4924 0.0000 6.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7988 -45.5718 -45.5665 2.4790 0.0010 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -430.205741679 Eh
Zero-point correction 0.071075 Eh
Thermal correction to Energy 0.077233 Eh
Thermal correction to Enthalpy 0.078178 Eh
Thermal correction to Gibbs Free Energy 0.040326 Eh
Sum of electronic and zero-point Energies -430.134667 Eh
Sum of electronic and thermal Energies -430.128508 Eh
Sum of electronic and thermal Enthalpies -430.127564 Eh
Sum of electronic and thermal Free Energies -430.165415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2595 3.5407 0.0000 6.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5049 -45.8073 -45.5665 2.3821 0.0009 -0.0012

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