GENERAL INFO

Title: 000237958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.295197661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9227 4.0776 -0.3150 5.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8243 -82.7049 -79.5865 3.0073 7.1849 -7.1267

JOB |

Energies

Energy Value Units
SCF Done: -683.295170272 Eh
Zero-point correction 0.184695 Eh
Thermal correction to Energy 0.196809 Eh
Thermal correction to Enthalpy 0.197753 Eh
Thermal correction to Gibbs Free Energy 0.144370 Eh
Sum of electronic and zero-point Energies -683.110475 Eh
Sum of electronic and thermal Energies -683.098361 Eh
Sum of electronic and thermal Enthalpies -683.097417 Eh
Sum of electronic and thermal Free Energies -683.150800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1222 -3.3193 -2.0255 5.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3405 -88.3663 -74.9622 6.1669 -5.1512 3.5013

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