GENERAL INFO

Title: 000267187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O3
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: -775.341656008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0358 7.9127 0.0008 8.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5088 -84.8343 -94.5818 -19.6012 -0.0154 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -775.341655509 Eh
Zero-point correction 0.182537 Eh
Thermal correction to Energy 0.195181 Eh
Thermal correction to Enthalpy 0.196126 Eh
Thermal correction to Gibbs Free Energy 0.143576 Eh
Sum of electronic and zero-point Energies -775.159119 Eh
Sum of electronic and thermal Energies -775.146474 Eh
Sum of electronic and thermal Enthalpies -775.145530 Eh
Sum of electronic and thermal Free Energies -775.198080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0698 7.9039 0.0008 8.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2401 -85.1321 -94.5818 -18.8364 -0.0151 0.0036

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