GENERAL INFO

Title: 000160582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -832.267823943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7076 -0.9660 -0.1306 5.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3329 -100.8663 -91.1568 8.3931 0.9175 -5.0617

JOB |

Energies

Energy Value Units
SCF Done: -832.267823247 Eh
Zero-point correction 0.164985 Eh
Thermal correction to Energy 0.179328 Eh
Thermal correction to Enthalpy 0.180272 Eh
Thermal correction to Gibbs Free Energy 0.121173 Eh
Sum of electronic and zero-point Energies -832.102838 Eh
Sum of electronic and thermal Energies -832.088495 Eh
Sum of electronic and thermal Enthalpies -832.087551 Eh
Sum of electronic and thermal Free Energies -832.146650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6987 -1.0126 0.1595 5.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4934 -100.6259 -91.2802 -8.2714 0.9792 5.1587

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