GENERAL INFO

Title: 000019376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 1
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: -356.244837280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1024 -6.1059 -0.6205 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4661 -40.7214 -39.0652 1.3469 0.8435 -0.3952

JOB |

Energies

Energy Value Units
SCF Done: -356.244815424 Eh
Zero-point correction 0.084922 Eh
Thermal correction to Energy 0.092770 Eh
Thermal correction to Enthalpy 0.093714 Eh
Thermal correction to Gibbs Free Energy 0.051880 Eh
Sum of electronic and zero-point Energies -356.159894 Eh
Sum of electronic and thermal Energies -356.152046 Eh
Sum of electronic and thermal Enthalpies -356.151101 Eh
Sum of electronic and thermal Free Energies -356.192935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0919 -6.1409 0.0262 6.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1241 -41.7916 -38.9546 -0.3560 -0.0621 -0.0145

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