GENERAL INFO

Title: 000270241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O4
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: -775.565244053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6305 -5.4839 -4.8402 9.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9050 -84.3195 -88.1901 8.0768 5.7968 0.7559

JOB |

Energies

Energy Value Units
SCF Done: -775.565222032 Eh
Zero-point correction 0.195835 Eh
Thermal correction to Energy 0.210947 Eh
Thermal correction to Enthalpy 0.211891 Eh
Thermal correction to Gibbs Free Energy 0.150272 Eh
Sum of electronic and zero-point Energies -775.369387 Eh
Sum of electronic and thermal Energies -775.354275 Eh
Sum of electronic and thermal Enthalpies -775.353331 Eh
Sum of electronic and thermal Free Energies -775.414950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6766 7.2766 -0.1690 9.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1789 -83.9205 -87.4869 -11.5815 2.1451 -0.0334

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