GENERAL INFO

Title: 000223772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.428278818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -3.2384 0.0030 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9175 -88.1583 -93.8115 11.8536 -0.0169 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -796.428276808 Eh
Zero-point correction 0.190724 Eh
Thermal correction to Energy 0.204902 Eh
Thermal correction to Enthalpy 0.205846 Eh
Thermal correction to Gibbs Free Energy 0.147510 Eh
Sum of electronic and zero-point Energies -796.237552 Eh
Sum of electronic and thermal Energies -796.223375 Eh
Sum of electronic and thermal Enthalpies -796.222431 Eh
Sum of electronic and thermal Free Energies -796.280767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0899 3.2391 0.0038 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7275 -88.1031 -93.8114 11.2757 0.0201 -0.0083

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