GENERAL INFO

Title: 000126745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 I 1 N 4 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: -1211.51167064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8733 0.4615 -1.6176 7.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5768 -141.8929 -140.9929 -8.7071 -9.6722 -2.6295

JOB |

Energies

Energy Value Units
SCF Done: -1211.51157557 Eh
Zero-point correction 0.340958 Eh
Thermal correction to Energy 0.363431 Eh
Thermal correction to Enthalpy 0.364375 Eh
Thermal correction to Gibbs Free Energy 0.283340 Eh
Sum of electronic and zero-point Energies -1211.170618 Eh
Sum of electronic and thermal Energies -1211.148145 Eh
Sum of electronic and thermal Enthalpies -1211.147201 Eh
Sum of electronic and thermal Free Energies -1211.228235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3396 -6.5189 1.4492 7.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1861 -176.0799 -140.3722 -3.9496 0.7772 9.1079

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