GENERAL INFO

Title: 000262078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168707
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: -683.201453905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6488 1.5966 0.7404 2.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7986 -88.0951 -81.8567 4.5311 4.3852 10.0352

JOB |

Energies

Energy Value Units
SCF Done: -683.201450207 Eh
Zero-point correction 0.178640 Eh
Thermal correction to Energy 0.192363 Eh
Thermal correction to Enthalpy 0.193307 Eh
Thermal correction to Gibbs Free Energy 0.137716 Eh
Sum of electronic and zero-point Energies -683.022810 Eh
Sum of electronic and thermal Energies -683.009087 Eh
Sum of electronic and thermal Enthalpies -683.008143 Eh
Sum of electronic and thermal Free Energies -683.063734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6649 -1.5287 0.8405 2.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6982 -89.6534 -80.5958 3.9516 -4.6522 -9.3889

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