GENERAL INFO

Title: 000043371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 3
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: -569.036217040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5526 -3.7717 1.7818 4.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9358 -75.3799 -75.9087 2.7635 7.6781 2.5582

JOB |

Energies

Energy Value Units
SCF Done: -569.036183249 Eh
Zero-point correction 0.159188 Eh
Thermal correction to Energy 0.172096 Eh
Thermal correction to Enthalpy 0.173041 Eh
Thermal correction to Gibbs Free Energy 0.117703 Eh
Sum of electronic and zero-point Energies -568.876995 Eh
Sum of electronic and thermal Energies -568.864087 Eh
Sum of electronic and thermal Enthalpies -568.863143 Eh
Sum of electronic and thermal Free Energies -568.918480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5611 -3.9073 -0.0523 4.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0529 -74.4910 -70.7755 -5.0846 10.6263 -3.0982

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