GENERAL INFO

Title: 000096500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64264
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: -1075.50838516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6514 0.0018 0.0021 2.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3500 -146.9001 -108.0320 -0.0051 0.0187 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1075.50838516 Eh
Zero-point correction 0.180122 Eh
Thermal correction to Energy 0.195879 Eh
Thermal correction to Enthalpy 0.196823 Eh
Thermal correction to Gibbs Free Energy 0.135431 Eh
Sum of electronic and zero-point Energies -1075.328263 Eh
Sum of electronic and thermal Energies -1075.312506 Eh
Sum of electronic and thermal Enthalpies -1075.311562 Eh
Sum of electronic and thermal Free Energies -1075.372955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6514 -0.0010 -0.0021 2.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0090 -146.9001 -108.0320 0.0002 -0.0184 0.0074

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