GENERAL INFO

Title: 000290884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO3S
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: -2096.89359537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6675 -0.9725 1.6803 3.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0603 -139.8564 -138.1220 -10.3212 7.1568 -2.1645

JOB |

Energies

Energy Value Units
SCF Done: -2096.89353222 Eh
Zero-point correction 0.170982 Eh
Thermal correction to Energy 0.188766 Eh
Thermal correction to Enthalpy 0.189710 Eh
Thermal correction to Gibbs Free Energy 0.121438 Eh
Sum of electronic and zero-point Energies -2096.722550 Eh
Sum of electronic and thermal Energies -2096.704767 Eh
Sum of electronic and thermal Enthalpies -2096.703823 Eh
Sum of electronic and thermal Free Energies -2096.772095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2115 -0.6681 -2.3543 3.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0471 -138.5463 -134.5175 10.2909 13.4008 4.0173

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