GENERAL INFO

Title: 000256201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O3
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: -960.813852533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2938 -8.1974 -0.5976 11.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2090 -109.7673 -113.7802 1.7625 -10.6378 -1.4241

JOB |

Energies

Energy Value Units
SCF Done: -960.813855074 Eh
Zero-point correction 0.203152 Eh
Thermal correction to Energy 0.219410 Eh
Thermal correction to Enthalpy 0.220354 Eh
Thermal correction to Gibbs Free Energy 0.157384 Eh
Sum of electronic and zero-point Energies -960.610703 Eh
Sum of electronic and thermal Energies -960.594445 Eh
Sum of electronic and thermal Enthalpies -960.593501 Eh
Sum of electronic and thermal Free Energies -960.656471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3875 8.0970 -0.6535 11.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0022 -110.1620 -113.3111 1.5380 9.5598 1.3637

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