GENERAL INFO

Title: 000148471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 O 4
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: -849.269814932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 -0.5484 0.0012 0.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8353 -99.7876 -98.0583 31.8949 -0.1500 0.0366

JOB |

Energies

Energy Value Units
SCF Done: -849.269819330 Eh
Zero-point correction 0.163450 Eh
Thermal correction to Energy 0.177377 Eh
Thermal correction to Enthalpy 0.178321 Eh
Thermal correction to Gibbs Free Energy 0.120554 Eh
Sum of electronic and zero-point Energies -849.106369 Eh
Sum of electronic and thermal Energies -849.092442 Eh
Sum of electronic and thermal Enthalpies -849.091498 Eh
Sum of electronic and thermal Free Energies -849.149266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 -0.5454 0.0013 0.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8057 -98.8747 -98.0581 -31.7304 0.0025 -0.0021

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