GENERAL INFO

Title: 000240803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O3
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: -774.215924540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8594 0.5465 -2.2529 7.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2728 -101.6649 -88.0586 18.0500 9.9005 -7.1271

JOB |

Energies

Energy Value Units
SCF Done: -774.215922154 Eh
Zero-point correction 0.159817 Eh
Thermal correction to Energy 0.173223 Eh
Thermal correction to Enthalpy 0.174167 Eh
Thermal correction to Gibbs Free Energy 0.117332 Eh
Sum of electronic and zero-point Energies -774.056105 Eh
Sum of electronic and thermal Energies -774.042699 Eh
Sum of electronic and thermal Enthalpies -774.041755 Eh
Sum of electronic and thermal Free Energies -774.098590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8348 -1.5024 -1.8588 7.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2045 -111.6123 -84.7560 19.7673 1.2702 0.6003

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