GENERAL INFO

Title: 000289089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13IN2O2S
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: -1285.75991609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5478 -0.2105 -0.2770 1.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5255 -158.2775 -136.5399 6.0438 -2.1255 -10.3890

JOB |

Energies

Energy Value Units
SCF Done: -1285.75975202 Eh
Zero-point correction 0.255111 Eh
Thermal correction to Energy 0.275144 Eh
Thermal correction to Enthalpy 0.276088 Eh
Thermal correction to Gibbs Free Energy 0.202158 Eh
Sum of electronic and zero-point Energies -1285.504641 Eh
Sum of electronic and thermal Energies -1285.484608 Eh
Sum of electronic and thermal Enthalpies -1285.483664 Eh
Sum of electronic and thermal Free Energies -1285.557594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4403 0.6652 -0.0091 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3476 -132.1333 -159.7148 -1.9261 6.3927 -1.5749

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