GENERAL INFO

Title: 000068037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40715
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: -430.311643268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 1.6568 -0.0002 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2898 -44.9444 -45.1969 -1.1755 0.0015 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -430.311640431 Eh
Zero-point correction 0.072463 Eh
Thermal correction to Energy 0.078600 Eh
Thermal correction to Enthalpy 0.079544 Eh
Thermal correction to Gibbs Free Energy 0.042029 Eh
Sum of electronic and zero-point Energies -430.239177 Eh
Sum of electronic and thermal Energies -430.233040 Eh
Sum of electronic and thermal Enthalpies -430.232096 Eh
Sum of electronic and thermal Free Energies -430.269611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7355 1.6377 0.0002 1.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2425 -44.9256 -45.1969 1.4710 0.0015 -0.0003

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