GENERAL INFO

Title: 000274147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O3S
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: -1541.62964452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 -2.0669 -2.1236 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3000 -114.7394 -102.2970 -7.2875 9.6011 -3.3152

JOB |

Energies

Energy Value Units
SCF Done: -1541.62964169 Eh
Zero-point correction 0.194871 Eh
Thermal correction to Energy 0.210575 Eh
Thermal correction to Enthalpy 0.211519 Eh
Thermal correction to Gibbs Free Energy 0.149202 Eh
Sum of electronic and zero-point Energies -1541.434771 Eh
Sum of electronic and thermal Energies -1541.419067 Eh
Sum of electronic and thermal Enthalpies -1541.418123 Eh
Sum of electronic and thermal Free Energies -1541.480440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 -2.5798 -1.4634 2.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5595 -106.4990 -114.4865 -8.9011 11.2527 -4.1372

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