GENERAL INFO

Title: 000247904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150920
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: -758.378479939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0585 -3.0691 -0.0016 3.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9664 -97.9448 -87.5690 12.6982 0.0023 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -758.378480109 Eh
Zero-point correction 0.185998 Eh
Thermal correction to Energy 0.199096 Eh
Thermal correction to Enthalpy 0.200040 Eh
Thermal correction to Gibbs Free Energy 0.145371 Eh
Sum of electronic and zero-point Energies -758.192482 Eh
Sum of electronic and thermal Energies -758.179384 Eh
Sum of electronic and thermal Enthalpies -758.178440 Eh
Sum of electronic and thermal Free Energies -758.233109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0600 -3.0686 -0.0016 3.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3038 -97.7004 -87.5690 13.1438 0.0024 -0.0047

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