GENERAL INFO

Title: 000033674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -431.551011556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.5385 -0.4499 5.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3766 -38.0043 -46.6344 -0.0001 0.0000 -1.5665

JOB |

Energies

Energy Value Units
SCF Done: -431.551010727 Eh
Zero-point correction 0.096483 Eh
Thermal correction to Energy 0.103354 Eh
Thermal correction to Enthalpy 0.104298 Eh
Thermal correction to Gibbs Free Energy 0.065315 Eh
Sum of electronic and zero-point Energies -431.454528 Eh
Sum of electronic and thermal Energies -431.447657 Eh
Sum of electronic and thermal Enthalpies -431.446712 Eh
Sum of electronic and thermal Free Energies -431.485696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.5343 0.4994 5.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3766 -38.4749 -46.6578 0.0001 -0.0004 -1.4894

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