GENERAL INFO

Title: 000124273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 5
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: -794.168061543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0543 0.1586 2.3006 3.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9099 -86.9045 -90.2866 -25.0600 -3.1780 4.5464

JOB |

Energies

Energy Value Units
SCF Done: -794.168055884 Eh
Zero-point correction 0.160714 Eh
Thermal correction to Energy 0.174560 Eh
Thermal correction to Enthalpy 0.175504 Eh
Thermal correction to Gibbs Free Energy 0.117077 Eh
Sum of electronic and zero-point Energies -794.007342 Eh
Sum of electronic and thermal Energies -793.993496 Eh
Sum of electronic and thermal Enthalpies -793.992552 Eh
Sum of electronic and thermal Free Energies -794.050979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1253 0.6358 -2.1157 3.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6660 -91.2271 -88.1457 22.7082 10.5418 3.1522

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