GENERAL INFO

Title: 000165841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 I 1 N 3 O 1 S 1
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: -960.194032134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 -3.6808 -2.1411 4.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2652 -115.3810 -106.4604 2.6521 2.5455 -1.4115

JOB |

Energies

Energy Value Units
SCF Done: -960.194056306 Eh
Zero-point correction 0.195671 Eh
Thermal correction to Energy 0.211713 Eh
Thermal correction to Enthalpy 0.212657 Eh
Thermal correction to Gibbs Free Energy 0.145525 Eh
Sum of electronic and zero-point Energies -959.998385 Eh
Sum of electronic and thermal Energies -959.982343 Eh
Sum of electronic and thermal Enthalpies -959.981399 Eh
Sum of electronic and thermal Free Energies -960.048532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7431 -4.4213 -0.9117 4.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6980 -120.7317 -107.1393 -8.1106 -0.7086 -0.2268

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