GENERAL INFO

Title: 000147376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 O 7
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: -1191.23891417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6103 2.9101 -0.2581 2.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8340 -111.5930 -129.7201 44.1405 -1.4218 -4.4394

JOB |

Energies

Energy Value Units
SCF Done: -1191.23893054 Eh
Zero-point correction 0.232899 Eh
Thermal correction to Energy 0.255314 Eh
Thermal correction to Enthalpy 0.256258 Eh
Thermal correction to Gibbs Free Energy 0.176140 Eh
Sum of electronic and zero-point Energies -1191.006032 Eh
Sum of electronic and thermal Energies -1190.983616 Eh
Sum of electronic and thermal Enthalpies -1190.982672 Eh
Sum of electronic and thermal Free Energies -1191.062791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8461 2.8620 0.0305 2.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5881 -103.7567 -130.2963 36.3212 -0.0623 0.0462

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