GENERAL INFO

Title: 000238941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145091
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: -683.244495192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8427 4.4879 -1.4629 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1427 -89.0047 -81.8129 9.0174 4.5142 4.6518

JOB |

Energies

Energy Value Units
SCF Done: -683.244481876 Eh
Zero-point correction 0.179676 Eh
Thermal correction to Energy 0.193436 Eh
Thermal correction to Enthalpy 0.194380 Eh
Thermal correction to Gibbs Free Energy 0.135367 Eh
Sum of electronic and zero-point Energies -683.064806 Eh
Sum of electronic and thermal Energies -683.051046 Eh
Sum of electronic and thermal Enthalpies -683.050101 Eh
Sum of electronic and thermal Free Energies -683.109115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0574 -4.1683 2.0170 5.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4616 -90.5386 -81.0895 1.4426 -8.6264 4.1369

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