GENERAL INFO

Title: 000194385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 4
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: -643.021264981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7125 -1.7665 1.7724 3.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7007 -64.3524 -68.2766 8.2784 12.2056 7.0477

JOB |

Energies

Energy Value Units
SCF Done: -643.021273528 Eh
Zero-point correction 0.145489 Eh
Thermal correction to Energy 0.157607 Eh
Thermal correction to Enthalpy 0.158551 Eh
Thermal correction to Gibbs Free Energy 0.105892 Eh
Sum of electronic and zero-point Energies -642.875785 Eh
Sum of electronic and thermal Energies -642.863666 Eh
Sum of electronic and thermal Enthalpies -642.862722 Eh
Sum of electronic and thermal Free Energies -642.915381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9279 -0.0533 2.2456 3.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8390 -63.3163 -71.6774 18.3314 3.6208 0.6514

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