GENERAL INFO

Title: 000080625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 3 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: -1039.74917869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2128 -2.0950 0.4456 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5965 -116.1453 -120.1095 5.6653 -0.3490 1.2526

JOB |

Energies

Energy Value Units
SCF Done: -1039.74917814 Eh
Zero-point correction 0.207245 Eh
Thermal correction to Energy 0.224687 Eh
Thermal correction to Enthalpy 0.225631 Eh
Thermal correction to Gibbs Free Energy 0.158802 Eh
Sum of electronic and zero-point Energies -1039.541933 Eh
Sum of electronic and thermal Energies -1039.524491 Eh
Sum of electronic and thermal Enthalpies -1039.523547 Eh
Sum of electronic and thermal Free Energies -1039.590376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2195 -2.0803 -0.4802 3.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6119 -116.1189 -120.1557 -5.4097 -0.3582 -1.1875

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