GENERAL INFO

Title: 000128854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67492
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: -430.251363269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 3.9870 0.0439 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9238 -45.0259 -42.4395 -0.0371 0.0811 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -430.251363136 Eh
Zero-point correction 0.068397 Eh
Thermal correction to Energy 0.074821 Eh
Thermal correction to Enthalpy 0.075765 Eh
Thermal correction to Gibbs Free Energy 0.037674 Eh
Sum of electronic and zero-point Energies -430.182966 Eh
Sum of electronic and thermal Energies -430.176542 Eh
Sum of electronic and thermal Enthalpies -430.175598 Eh
Sum of electronic and thermal Free Energies -430.213689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 3.9871 0.0256 3.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9242 -45.7565 -42.4391 0.0207 0.0034 0.0080

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