GENERAL INFO

Title: 000286151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5O4
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: -1075.26236156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4470 -4.1390 -1.1464 5.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0710 -127.7017 -125.5662 7.6544 -8.1370 -2.1577

JOB |

Energies

Energy Value Units
SCF Done: -1075.26231912 Eh
Zero-point correction 0.237912 Eh
Thermal correction to Energy 0.255912 Eh
Thermal correction to Enthalpy 0.256856 Eh
Thermal correction to Gibbs Free Energy 0.189887 Eh
Sum of electronic and zero-point Energies -1075.024407 Eh
Sum of electronic and thermal Energies -1075.006407 Eh
Sum of electronic and thermal Enthalpies -1075.005463 Eh
Sum of electronic and thermal Free Energies -1075.072433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1966 3.4139 1.0317 5.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7778 -127.1308 -123.4083 0.1631 5.6577 -3.0277

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