GENERAL INFO

Title: 000022716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 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: -486.834728208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1997 6.7813 -0.0007 7.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6872 -53.4730 -54.5865 -3.2270 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -486.834727656 Eh
Zero-point correction 0.110400 Eh
Thermal correction to Energy 0.119792 Eh
Thermal correction to Enthalpy 0.120736 Eh
Thermal correction to Gibbs Free Energy 0.075198 Eh
Sum of electronic and zero-point Energies -486.724328 Eh
Sum of electronic and thermal Energies -486.714936 Eh
Sum of electronic and thermal Enthalpies -486.713992 Eh
Sum of electronic and thermal Free Energies -486.759530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 -6.7451 0.0002 7.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6339 -54.1253 -54.5865 2.7147 -0.0031 -0.0010

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