GENERAL INFO

Title: 000248971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O5
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: -1003.07526803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4670 1.4054 0.4540 4.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7909 -114.3328 -113.5662 -5.9321 4.1451 -3.5489

JOB |

Energies

Energy Value Units
SCF Done: -1003.07527816 Eh
Zero-point correction 0.225676 Eh
Thermal correction to Energy 0.243352 Eh
Thermal correction to Enthalpy 0.244296 Eh
Thermal correction to Gibbs Free Energy 0.179401 Eh
Sum of electronic and zero-point Energies -1002.849602 Eh
Sum of electronic and thermal Energies -1002.831926 Eh
Sum of electronic and thermal Enthalpies -1002.830982 Eh
Sum of electronic and thermal Free Energies -1002.895877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5607 0.5813 1.0005 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0672 -109.7835 -117.0695 -7.0932 -0.0497 -1.5397

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