GENERAL INFO

Title: 000218577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129424
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: -742.410119122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 7.0498 -2.2949 7.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0015 -87.2647 -88.6113 -5.1486 1.2110 -1.3304

JOB |

Energies

Energy Value Units
SCF Done: -742.410118125 Eh
Zero-point correction 0.197385 Eh
Thermal correction to Energy 0.211973 Eh
Thermal correction to Enthalpy 0.212917 Eh
Thermal correction to Gibbs Free Energy 0.154299 Eh
Sum of electronic and zero-point Energies -742.212733 Eh
Sum of electronic and thermal Energies -742.198146 Eh
Sum of electronic and thermal Enthalpies -742.197201 Eh
Sum of electronic and thermal Free Energies -742.255819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 -7.3928 -0.5734 7.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7160 -87.9670 -89.1465 -3.9882 -0.0704 0.8708

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