GENERAL INFO

Title: 000147358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78087
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: -567.925942332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7196 -0.0798 1.4111 3.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1297 -64.8586 -66.0848 4.9651 -12.9122 -0.2874

JOB |

Energies

Energy Value Units
SCF Done: -567.925894708 Eh
Zero-point correction 0.143297 Eh
Thermal correction to Energy 0.153506 Eh
Thermal correction to Enthalpy 0.154450 Eh
Thermal correction to Gibbs Free Energy 0.106586 Eh
Sum of electronic and zero-point Energies -567.782598 Eh
Sum of electronic and thermal Energies -567.772389 Eh
Sum of electronic and thermal Enthalpies -567.771445 Eh
Sum of electronic and thermal Free Energies -567.819309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 1.3247 -0.2233 3.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9066 -65.3696 -65.2765 -14.0337 0.2872 0.0963

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