GENERAL INFO

Title: 000272171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.558070023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4723 -0.3498 1.8669 4.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0270 -97.6405 -91.9552 -21.6674 0.7524 -1.2183

JOB |

Energies

Energy Value Units
SCF Done: -797.558079227 Eh
Zero-point correction 0.211447 Eh
Thermal correction to Energy 0.227307 Eh
Thermal correction to Enthalpy 0.228252 Eh
Thermal correction to Gibbs Free Energy 0.167019 Eh
Sum of electronic and zero-point Energies -797.346632 Eh
Sum of electronic and thermal Energies -797.330772 Eh
Sum of electronic and thermal Enthalpies -797.329828 Eh
Sum of electronic and thermal Free Energies -797.391060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3029 0.8170 2.1025 4.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5209 -93.7175 -92.5311 -20.4512 1.4386 2.2564

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