GENERAL INFO

Title: 000217885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21IN2S
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: -1254.33357818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8287 -1.8318 0.3634 2.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8634 -156.1305 -150.9225 2.1316 -1.8722 -3.8462

JOB |

Energies

Energy Value Units
SCF Done: -1254.33356558 Eh
Zero-point correction 0.355313 Eh
Thermal correction to Energy 0.376234 Eh
Thermal correction to Enthalpy 0.377178 Eh
Thermal correction to Gibbs Free Energy 0.303559 Eh
Sum of electronic and zero-point Energies -1253.978253 Eh
Sum of electronic and thermal Energies -1253.957332 Eh
Sum of electronic and thermal Enthalpies -1253.956388 Eh
Sum of electronic and thermal Free Energies -1254.030006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9440 -0.0019 -0.6286 2.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2281 -160.7771 -149.9464 -0.1841 -4.3409 -0.6558

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