GENERAL INFO

Title: 000067315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41359
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: -1039.74803401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8251 2.2643 -0.1981 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7339 -126.9366 -120.0755 -11.1984 2.5031 2.2703

JOB |

Energies

Energy Value Units
SCF Done: -1039.74803794 Eh
Zero-point correction 0.207290 Eh
Thermal correction to Energy 0.224699 Eh
Thermal correction to Enthalpy 0.225643 Eh
Thermal correction to Gibbs Free Energy 0.159128 Eh
Sum of electronic and zero-point Energies -1039.540748 Eh
Sum of electronic and thermal Energies -1039.523339 Eh
Sum of electronic and thermal Enthalpies -1039.522395 Eh
Sum of electronic and thermal Free Energies -1039.588910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8326 2.2567 0.2475 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6398 -126.7619 -120.1783 11.3484 2.7767 -2.4108

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