GENERAL INFO

Title: 000168013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1075.51938571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8987 0.0008 -0.0008 8.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7184 -143.5990 -111.7654 0.0016 0.0022 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1075.51938571 Eh
Zero-point correction 0.180546 Eh
Thermal correction to Energy 0.196157 Eh
Thermal correction to Enthalpy 0.197101 Eh
Thermal correction to Gibbs Free Energy 0.136134 Eh
Sum of electronic and zero-point Energies -1075.338840 Eh
Sum of electronic and thermal Energies -1075.323229 Eh
Sum of electronic and thermal Enthalpies -1075.322284 Eh
Sum of electronic and thermal Free Energies -1075.383252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8987 0.0003 0.0008 8.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2736 -143.5990 -111.7654 -0.0036 -0.0023 0.0083

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