GENERAL INFO

Title: 000019702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15361
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: -431.444098619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7478 5.5540 0.0048 7.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0177 -50.1418 -44.2931 3.4603 0.0559 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -431.444096203 Eh
Zero-point correction 0.093104 Eh
Thermal correction to Energy 0.100482 Eh
Thermal correction to Enthalpy 0.101426 Eh
Thermal correction to Gibbs Free Energy 0.060217 Eh
Sum of electronic and zero-point Energies -431.350992 Eh
Sum of electronic and thermal Energies -431.343614 Eh
Sum of electronic and thermal Enthalpies -431.342670 Eh
Sum of electronic and thermal Free Energies -431.383879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7944 -5.5139 0.0037 7.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2203 -50.7376 -44.2931 3.0583 -0.0612 -0.0151

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