GENERAL INFO

Title: 000257298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15IN2O3
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: -735.813810900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8258 -0.8470 -0.3907 2.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7639 -125.3162 -119.1154 -2.0032 1.3073 -0.8998

JOB |

Energies

Energy Value Units
SCF Done: -735.813777243 Eh
Zero-point correction 0.245704 Eh
Thermal correction to Energy 0.263169 Eh
Thermal correction to Enthalpy 0.264113 Eh
Thermal correction to Gibbs Free Energy 0.196591 Eh
Sum of electronic and zero-point Energies -735.568074 Eh
Sum of electronic and thermal Energies -735.550609 Eh
Sum of electronic and thermal Enthalpies -735.549664 Eh
Sum of electronic and thermal Free Energies -735.617186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7971 -0.9627 -0.2171 2.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1528 -114.3727 -119.0997 -7.4564 -0.9193 0.9894

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