GENERAL INFO

Title: 000061214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 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: -1074.15732561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3317 -2.1516 0.4667 5.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9262 -129.2085 -121.1431 24.8043 12.1506 5.0387

JOB |

Energies

Energy Value Units
SCF Done: -1074.15731683 Eh
Zero-point correction 0.225341 Eh
Thermal correction to Energy 0.244704 Eh
Thermal correction to Enthalpy 0.245648 Eh
Thermal correction to Gibbs Free Energy 0.174379 Eh
Sum of electronic and zero-point Energies -1073.931976 Eh
Sum of electronic and thermal Energies -1073.912613 Eh
Sum of electronic and thermal Enthalpies -1073.911669 Eh
Sum of electronic and thermal Free Energies -1073.982938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3623 -2.0866 0.4090 5.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0469 -128.3060 -121.6173 25.0015 11.8883 4.8910

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