GENERAL INFO

Title: 000236123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.409953118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4578 -1.4767 -2.0202 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6271 -81.3341 -90.2240 19.0488 6.1532 5.0009

JOB |

Energies

Energy Value Units
SCF Done: -742.409926996 Eh
Zero-point correction 0.197279 Eh
Thermal correction to Energy 0.211921 Eh
Thermal correction to Enthalpy 0.212865 Eh
Thermal correction to Gibbs Free Energy 0.153177 Eh
Sum of electronic and zero-point Energies -742.212648 Eh
Sum of electronic and thermal Energies -742.198006 Eh
Sum of electronic and thermal Enthalpies -742.197062 Eh
Sum of electronic and thermal Free Energies -742.256750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3029 -2.3275 -1.2575 3.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3025 -82.0902 -92.2211 19.1538 -1.2069 1.4006

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