GENERAL INFO

Title: 000089951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57708
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: -1039.73110839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8448 4.4439 2.7057 6.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0586 -130.2253 -117.0868 3.4396 5.1382 1.2346

JOB |

Energies

Energy Value Units
SCF Done: -1039.73107236 Eh
Zero-point correction 0.206359 Eh
Thermal correction to Energy 0.224030 Eh
Thermal correction to Enthalpy 0.224974 Eh
Thermal correction to Gibbs Free Energy 0.157678 Eh
Sum of electronic and zero-point Energies -1039.524713 Eh
Sum of electronic and thermal Energies -1039.507043 Eh
Sum of electronic and thermal Enthalpies -1039.506099 Eh
Sum of electronic and thermal Free Energies -1039.573394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9184 -4.7311 -2.0296 6.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2636 -129.3303 -117.7352 -4.7698 -4.8372 3.0561

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