GENERAL INFO

Title: 000150325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100025
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: -569.009498285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0606 4.0368 -1.2132 4.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3788 -67.4302 -64.8182 -0.2697 11.3725 1.9956

JOB |

Energies

Energy Value Units
SCF Done: -569.009477445 Eh
Zero-point correction 0.161207 Eh
Thermal correction to Energy 0.172575 Eh
Thermal correction to Enthalpy 0.173519 Eh
Thermal correction to Gibbs Free Energy 0.120807 Eh
Sum of electronic and zero-point Energies -568.848270 Eh
Sum of electronic and thermal Energies -568.836903 Eh
Sum of electronic and thermal Enthalpies -568.835959 Eh
Sum of electronic and thermal Free Energies -568.888670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5527 -4.1682 0.3034 4.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9008 -69.4845 -63.8172 2.7367 -10.8662 2.2726

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