GENERAL INFO

Title: 000034385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 N 4 O 8
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: -1202.51025091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.7048 -0.0002 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6776 -151.1527 -123.4011 -0.0012 -5.1626 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -1202.51025611 Eh
Zero-point correction 0.148705 Eh
Thermal correction to Energy 0.166549 Eh
Thermal correction to Enthalpy 0.167493 Eh
Thermal correction to Gibbs Free Energy 0.101346 Eh
Sum of electronic and zero-point Energies -1202.361551 Eh
Sum of electronic and thermal Energies -1202.343707 Eh
Sum of electronic and thermal Enthalpies -1202.342763 Eh
Sum of electronic and thermal Free Energies -1202.408910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.7048 -0.0003 3.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1108 -150.9891 -122.9681 0.0018 3.5925 -0.0019

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