GENERAL INFO

Title: 000063863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 I 1 N 3 O 3 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: -1530.27931491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4576 0.6974 0.4461 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9500 -176.9157 -172.4108 -7.9608 3.1853 -0.4159

JOB |

Energies

Energy Value Units
SCF Done: -1530.27952878 Eh
Zero-point correction 0.290951 Eh
Thermal correction to Energy 0.314984 Eh
Thermal correction to Enthalpy 0.315928 Eh
Thermal correction to Gibbs Free Energy 0.233088 Eh
Sum of electronic and zero-point Energies -1529.988578 Eh
Sum of electronic and thermal Energies -1529.964545 Eh
Sum of electronic and thermal Enthalpies -1529.963600 Eh
Sum of electronic and thermal Free Energies -1530.046441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0306 -1.3211 -0.0516 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8030 -178.9598 -173.2178 -2.1063 -5.3921 4.1203

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