GENERAL INFO

Title: 000075392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 O 6
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: -998.206994830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 7.2883 0.0008 7.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3674 -99.2176 -114.1133 12.3663 0.0188 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -998.207003955 Eh
Zero-point correction 0.147271 Eh
Thermal correction to Energy 0.162024 Eh
Thermal correction to Enthalpy 0.162969 Eh
Thermal correction to Gibbs Free Energy 0.103552 Eh
Sum of electronic and zero-point Energies -998.059733 Eh
Sum of electronic and thermal Energies -998.044980 Eh
Sum of electronic and thermal Enthalpies -998.044035 Eh
Sum of electronic and thermal Free Energies -998.103452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2962 7.2918 -0.0031 7.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6279 -98.1207 -114.1135 -11.9630 0.0201 -0.0259

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