GENERAL INFO

Title: 000057324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 5
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: -946.378434061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0553 10.1041 -0.4983 10.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6261 -108.2429 -108.6824 7.9594 -11.1395 -0.9320

JOB |

Energies

Energy Value Units
SCF Done: -946.378439310 Eh
Zero-point correction 0.183883 Eh
Thermal correction to Energy 0.198702 Eh
Thermal correction to Enthalpy 0.199646 Eh
Thermal correction to Gibbs Free Energy 0.140485 Eh
Sum of electronic and zero-point Energies -946.194557 Eh
Sum of electronic and thermal Energies -946.179737 Eh
Sum of electronic and thermal Enthalpies -946.178793 Eh
Sum of electronic and thermal Free Energies -946.237955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1526 -10.0972 -0.4173 10.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5841 -107.4788 -108.6634 7.9375 11.0322 0.8072

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