GENERAL INFO

Title: 000277556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.269522872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7315 -3.0557 -2.8784 5.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7839 -84.5921 -89.6294 -6.4992 -8.4199 -1.8311

JOB |

Energies

Energy Value Units
SCF Done: -758.269528640 Eh
Zero-point correction 0.184038 Eh
Thermal correction to Energy 0.198073 Eh
Thermal correction to Enthalpy 0.199017 Eh
Thermal correction to Gibbs Free Energy 0.142041 Eh
Sum of electronic and zero-point Energies -758.085490 Eh
Sum of electronic and thermal Energies -758.071456 Eh
Sum of electronic and thermal Enthalpies -758.070512 Eh
Sum of electronic and thermal Free Energies -758.127487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7152 2.7698 3.1744 5.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5641 -84.5265 -89.6481 6.0300 8.1285 -1.4792

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