GENERAL INFO

Title: 000267099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5O2
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: -888.189844897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6871 4.2735 1.6238 5.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8912 -92.3971 -110.8412 -12.4042 -3.9236 7.2907

JOB |

Energies

Energy Value Units
SCF Done: -888.189877207 Eh
Zero-point correction 0.244993 Eh
Thermal correction to Energy 0.262306 Eh
Thermal correction to Enthalpy 0.263250 Eh
Thermal correction to Gibbs Free Energy 0.199294 Eh
Sum of electronic and zero-point Energies -887.944884 Eh
Sum of electronic and thermal Energies -887.927571 Eh
Sum of electronic and thermal Enthalpies -887.926627 Eh
Sum of electronic and thermal Free Energies -887.990583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6903 4.5692 0.0086 5.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8799 -90.1258 -113.3550 12.3051 0.0036 0.0617

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