GENERAL INFO

Title: 000261483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169152
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: -742.259777252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1926 -1.0232 -0.9764 10.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2152 -77.6434 -89.5064 5.5743 1.9025 0.6948

JOB |

Energies

Energy Value Units
SCF Done: -742.259789133 Eh
Zero-point correction 0.195553 Eh
Thermal correction to Energy 0.209599 Eh
Thermal correction to Enthalpy 0.210543 Eh
Thermal correction to Gibbs Free Energy 0.153742 Eh
Sum of electronic and zero-point Energies -742.064237 Eh
Sum of electronic and thermal Energies -742.050190 Eh
Sum of electronic and thermal Enthalpies -742.049246 Eh
Sum of electronic and thermal Free Energies -742.106047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1705 -1.5672 -0.0056 10.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1562 -77.8781 -89.3920 5.7191 0.0117 0.0319

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