GENERAL INFO

Title: 000283838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14IN3O4
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: -903.023705148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7605 -3.7094 2.0038 5.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8120 -121.0851 -128.8241 15.7945 -7.2120 2.4492

JOB |

Energies

Energy Value Units
SCF Done: -903.023571634 Eh
Zero-point correction 0.250167 Eh
Thermal correction to Energy 0.268526 Eh
Thermal correction to Enthalpy 0.269471 Eh
Thermal correction to Gibbs Free Energy 0.201156 Eh
Sum of electronic and zero-point Energies -902.773405 Eh
Sum of electronic and thermal Energies -902.755045 Eh
Sum of electronic and thermal Enthalpies -902.754101 Eh
Sum of electronic and thermal Free Energies -902.822416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0975 3.9733 0.1082 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9367 -116.0088 -125.3859 -13.2877 -1.0338 2.8242

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