GENERAL INFO

Title: 000254957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156935
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: -742.330334357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9999 3.5732 0.3937 3.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7752 -95.9170 -86.6223 11.0281 3.5610 -0.4425

JOB |

Energies

Energy Value Units
SCF Done: -742.330304818 Eh
Zero-point correction 0.197673 Eh
Thermal correction to Energy 0.211652 Eh
Thermal correction to Enthalpy 0.212596 Eh
Thermal correction to Gibbs Free Energy 0.154156 Eh
Sum of electronic and zero-point Energies -742.132632 Eh
Sum of electronic and thermal Energies -742.118653 Eh
Sum of electronic and thermal Enthalpies -742.117708 Eh
Sum of electronic and thermal Free Energies -742.176149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2501 3.4754 0.5301 3.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6030 -94.0056 -86.6970 12.4260 4.0678 -0.5627

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