GENERAL INFO

Title: 000101411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -681.172374261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6640 -2.3628 0.0552 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2877 -76.7343 -74.0627 8.2550 -0.1245 -0.0525

JOB |

Energies

Energy Value Units
SCF Done: -681.172385484 Eh
Zero-point correction 0.153648 Eh
Thermal correction to Energy 0.165933 Eh
Thermal correction to Enthalpy 0.166877 Eh
Thermal correction to Gibbs Free Energy 0.113630 Eh
Sum of electronic and zero-point Energies -681.018738 Eh
Sum of electronic and thermal Energies -681.006452 Eh
Sum of electronic and thermal Enthalpies -681.005508 Eh
Sum of electronic and thermal Free Energies -681.058755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6021 2.3797 0.0328 2.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9571 -76.9842 -74.0585 8.3677 -0.0554 0.0535

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