GENERAL INFO

Title: 000013706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 4
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: -758.355787423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0663 2.9663 0.6917 5.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2842 -78.1678 -87.0264 -3.2718 0.7442 2.6719

JOB |

Energies

Energy Value Units
SCF Done: -758.355789358 Eh
Zero-point correction 0.185518 Eh
Thermal correction to Energy 0.199908 Eh
Thermal correction to Enthalpy 0.200852 Eh
Thermal correction to Gibbs Free Energy 0.141834 Eh
Sum of electronic and zero-point Energies -758.170271 Eh
Sum of electronic and thermal Energies -758.155882 Eh
Sum of electronic and thermal Enthalpies -758.154937 Eh
Sum of electronic and thermal Free Energies -758.213955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2671 -2.5907 -0.6996 5.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0125 -78.6946 -86.9176 5.8402 -0.2615 2.8723

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