GENERAL INFO

Title: 000235655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137153
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: -742.331883419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3968 4.2944 0.7454 6.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5956 -87.9025 -86.7786 7.5169 0.6913 -0.7914

JOB |

Energies

Energy Value Units
SCF Done: -742.331895231 Eh
Zero-point correction 0.196327 Eh
Thermal correction to Energy 0.210798 Eh
Thermal correction to Enthalpy 0.211743 Eh
Thermal correction to Gibbs Free Energy 0.153415 Eh
Sum of electronic and zero-point Energies -742.135569 Eh
Sum of electronic and thermal Energies -742.121097 Eh
Sum of electronic and thermal Enthalpies -742.120153 Eh
Sum of electronic and thermal Free Energies -742.178480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3739 4.3678 0.4150 6.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3697 -88.1587 -86.7477 8.0191 0.6099 -0.4222

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