GENERAL INFO

Title: 000295801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16IN3O2S
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: -1304.16510399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7827 3.4878 -0.3481 5.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2952 -164.4894 -150.9398 23.5384 0.4552 -0.3001

JOB |

Energies

Energy Value Units
SCF Done: -1304.16502811 Eh
Zero-point correction 0.286229 Eh
Thermal correction to Energy 0.308578 Eh
Thermal correction to Enthalpy 0.309522 Eh
Thermal correction to Gibbs Free Energy 0.230340 Eh
Sum of electronic and zero-point Energies -1303.878800 Eh
Sum of electronic and thermal Energies -1303.856450 Eh
Sum of electronic and thermal Enthalpies -1303.855506 Eh
Sum of electronic and thermal Free Energies -1303.934688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2835 -4.9261 -0.3401 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7135 -145.6566 -151.0998 34.0128 1.0476 -2.0884

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