GENERAL INFO

Title: 000208016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 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: -1447.76717049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6088 -3.7635 2.1440 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3624 -112.8862 -103.7337 2.6770 -2.3752 0.1904

JOB |

Energies

Energy Value Units
SCF Done: -1447.76716772 Eh
Zero-point correction 0.210681 Eh
Thermal correction to Energy 0.226831 Eh
Thermal correction to Enthalpy 0.227775 Eh
Thermal correction to Gibbs Free Energy 0.164774 Eh
Sum of electronic and zero-point Energies -1447.556487 Eh
Sum of electronic and thermal Energies -1447.540337 Eh
Sum of electronic and thermal Enthalpies -1447.539393 Eh
Sum of electronic and thermal Free Energies -1447.602394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8466 4.2350 0.0246 4.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8459 -111.7420 -105.8722 -3.2527 1.0298 -4.1242

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