GENERAL INFO

Title: 000016463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 3 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: -769.774118455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6091 -1.4203 0.0002 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7799 -74.6337 -76.8539 -20.6288 0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -769.774118812 Eh
Zero-point correction 0.099429 Eh
Thermal correction to Energy 0.110564 Eh
Thermal correction to Enthalpy 0.111508 Eh
Thermal correction to Gibbs Free Energy 0.060608 Eh
Sum of electronic and zero-point Energies -769.674690 Eh
Sum of electronic and thermal Energies -769.663555 Eh
Sum of electronic and thermal Enthalpies -769.662611 Eh
Sum of electronic and thermal Free Energies -769.713511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6033 1.4309 -0.0002 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5647 -74.7665 -76.8539 20.7097 -0.0007 -0.0007

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