GENERAL INFO

Title: 000062102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -567.852349887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1542 -1.4837 -1.9494 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8000 -57.3684 -62.8273 13.2484 3.6700 -0.9472

JOB |

Energies

Energy Value Units
SCF Done: -567.852352486 Eh
Zero-point correction 0.142023 Eh
Thermal correction to Energy 0.152173 Eh
Thermal correction to Enthalpy 0.153117 Eh
Thermal correction to Gibbs Free Energy 0.105656 Eh
Sum of electronic and zero-point Energies -567.710330 Eh
Sum of electronic and thermal Energies -567.700179 Eh
Sum of electronic and thermal Enthalpies -567.699235 Eh
Sum of electronic and thermal Free Energies -567.746696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0963 1.7229 1.8110 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8066 -59.7668 -62.6776 -15.2979 -2.4550 -0.9312

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