GENERAL INFO

Title: 000275278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4
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: -818.451888262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4333 0.4946 -0.0975 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6268 -98.0050 -100.2350 7.6153 -0.2648 0.0462

JOB |

Energies

Energy Value Units
SCF Done: -818.451907685 Eh
Zero-point correction 0.208017 Eh
Thermal correction to Energy 0.223590 Eh
Thermal correction to Enthalpy 0.224535 Eh
Thermal correction to Gibbs Free Energy 0.163796 Eh
Sum of electronic and zero-point Energies -818.243890 Eh
Sum of electronic and thermal Energies -818.228317 Eh
Sum of electronic and thermal Enthalpies -818.227373 Eh
Sum of electronic and thermal Free Energies -818.288112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4696 0.0690 0.0263 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5978 -95.2139 -100.2225 -9.0725 -0.1022 0.0304

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