GENERAL INFO

Title: 000240881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2OS
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: -1505.72973710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9576 -2.0493 -1.1455 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2780 -113.8443 -108.6964 10.4362 6.7298 -4.1064

JOB |

Energies

Energy Value Units
SCF Done: -1505.72972447 Eh
Zero-point correction 0.205135 Eh
Thermal correction to Energy 0.220533 Eh
Thermal correction to Enthalpy 0.221478 Eh
Thermal correction to Gibbs Free Energy 0.160251 Eh
Sum of electronic and zero-point Energies -1505.524589 Eh
Sum of electronic and thermal Energies -1505.509191 Eh
Sum of electronic and thermal Enthalpies -1505.508247 Eh
Sum of electronic and thermal Free Energies -1505.569474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9212 -2.3588 0.1251 2.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5819 -116.0545 -106.4464 13.5174 -0.1507 0.5864

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