GENERAL INFO

Title: 000253516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O3
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: -738.592774386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9926 9.2568 -0.0013 9.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1950 -80.5508 -92.2449 -19.8598 0.0042 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -738.592766392 Eh
Zero-point correction 0.198403 Eh
Thermal correction to Energy 0.212690 Eh
Thermal correction to Enthalpy 0.213634 Eh
Thermal correction to Gibbs Free Energy 0.155776 Eh
Sum of electronic and zero-point Energies -738.394363 Eh
Sum of electronic and thermal Energies -738.380077 Eh
Sum of electronic and thermal Enthalpies -738.379132 Eh
Sum of electronic and thermal Free Energies -738.436990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9254 -9.2637 -0.0013 9.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8388 -81.6922 -92.2448 -19.4428 -0.0041 0.0010

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