GENERAL INFO

Title: 000064017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1001.67816570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4012 -2.4369 -6.4484 6.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9310 -121.2997 -106.8040 -22.6499 -3.7798 1.2749

JOB |

Energies

Energy Value Units
SCF Done: -1001.67814718 Eh
Zero-point correction 0.201177 Eh
Thermal correction to Energy 0.217705 Eh
Thermal correction to Enthalpy 0.218650 Eh
Thermal correction to Gibbs Free Energy 0.154833 Eh
Sum of electronic and zero-point Energies -1001.476970 Eh
Sum of electronic and thermal Energies -1001.460442 Eh
Sum of electronic and thermal Enthalpies -1001.459498 Eh
Sum of electronic and thermal Free Energies -1001.523314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4637 2.2529 6.5108 6.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5185 -118.5975 -106.9570 22.5701 3.9492 0.9092

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