GENERAL INFO

Title: 000140120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73945
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: -430.275058621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0490 -1.4966 -0.0002 1.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3635 -47.6256 -45.4898 12.6885 -0.0015 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -430.275053485 Eh
Zero-point correction 0.071354 Eh
Thermal correction to Energy 0.077761 Eh
Thermal correction to Enthalpy 0.078705 Eh
Thermal correction to Gibbs Free Energy 0.040152 Eh
Sum of electronic and zero-point Energies -430.203700 Eh
Sum of electronic and thermal Energies -430.197293 Eh
Sum of electronic and thermal Enthalpies -430.196349 Eh
Sum of electronic and thermal Free Energies -430.234901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9663 1.5513 0.0002 1.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9025 -49.0024 -45.4897 -12.0296 0.0015 -0.0008

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