GENERAL INFO

Title: 000132756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 1 N 6 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: -1161.73264600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5004 8.2597 -5.2310 9.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3593 -120.1655 -131.3702 27.8045 3.1708 -3.2693

JOB |

Energies

Energy Value Units
SCF Done: -1161.73254788 Eh
Zero-point correction 0.207536 Eh
Thermal correction to Energy 0.225126 Eh
Thermal correction to Enthalpy 0.226070 Eh
Thermal correction to Gibbs Free Energy 0.158945 Eh
Sum of electronic and zero-point Energies -1161.525012 Eh
Sum of electronic and thermal Energies -1161.507422 Eh
Sum of electronic and thermal Enthalpies -1161.506478 Eh
Sum of electronic and thermal Free Energies -1161.573603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8934 9.6816 1.8211 9.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9114 -122.0002 -133.4762 34.1043 18.3550 7.4553

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