GENERAL INFO

Title: 000170890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 3
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: -683.342560672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6316 2.2488 0.0049 2.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2637 -65.1462 -84.9712 -14.8980 -0.0496 0.2840

JOB |

Energies

Energy Value Units
SCF Done: -683.342572036 Eh
Zero-point correction 0.182715 Eh
Thermal correction to Energy 0.195206 Eh
Thermal correction to Enthalpy 0.196151 Eh
Thermal correction to Gibbs Free Energy 0.143517 Eh
Sum of electronic and zero-point Energies -683.159857 Eh
Sum of electronic and thermal Energies -683.147366 Eh
Sum of electronic and thermal Enthalpies -683.146421 Eh
Sum of electronic and thermal Free Energies -683.199055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 -2.2645 0.0085 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4548 -66.1084 -84.9727 -15.4023 -0.0168 0.0172

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