GENERAL INFO

Title: 000249347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5O4
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: -1035.86550097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0338 -2.1602 -0.0003 6.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1961 -128.0621 -121.1199 13.4740 -0.0018 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1035.86549885 Eh
Zero-point correction 0.206152 Eh
Thermal correction to Energy 0.223507 Eh
Thermal correction to Enthalpy 0.224451 Eh
Thermal correction to Gibbs Free Energy 0.158474 Eh
Sum of electronic and zero-point Energies -1035.659347 Eh
Sum of electronic and thermal Energies -1035.641992 Eh
Sum of electronic and thermal Enthalpies -1035.641048 Eh
Sum of electronic and thermal Free Energies -1035.707025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0476 -2.1210 0.0003 6.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9491 -128.1512 -121.1199 -14.0057 -0.0013 -0.0013

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