GENERAL INFO

Title: 000253655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O5
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: -962.389367426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3127 1.9445 -1.0439 3.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3811 -105.6245 -106.7459 29.0401 19.0142 2.2134

JOB |

Energies

Energy Value Units
SCF Done: -962.389350664 Eh
Zero-point correction 0.171599 Eh
Thermal correction to Energy 0.186297 Eh
Thermal correction to Enthalpy 0.187242 Eh
Thermal correction to Gibbs Free Energy 0.127885 Eh
Sum of electronic and zero-point Energies -962.217752 Eh
Sum of electronic and thermal Energies -962.203053 Eh
Sum of electronic and thermal Enthalpies -962.202109 Eh
Sum of electronic and thermal Free Energies -962.261466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2404 1.0190 -2.0406 3.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7056 -100.7757 -109.2623 33.5007 -1.7421 -0.2776

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