GENERAL INFO

Title: 000230015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4
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: -759.600935847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2193 0.2047 0.0494 3.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3914 -109.0943 -86.3015 17.6160 0.8568 0.6333

JOB |

Energies

Energy Value Units
SCF Done: -759.600938056 Eh
Zero-point correction 0.204982 Eh
Thermal correction to Energy 0.222010 Eh
Thermal correction to Enthalpy 0.222955 Eh
Thermal correction to Gibbs Free Energy 0.157507 Eh
Sum of electronic and zero-point Energies -759.395956 Eh
Sum of electronic and thermal Energies -759.378928 Eh
Sum of electronic and thermal Enthalpies -759.377983 Eh
Sum of electronic and thermal Free Energies -759.443431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2233 -0.1394 0.0026 3.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3518 -109.8091 -86.3124 -15.9760 -0.0137 0.0161

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