GENERAL INFO

Title: 000241166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2OS
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: -1466.47266672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2952 -2.3070 1.0876 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9435 -100.7061 -111.4140 -0.5124 14.0892 0.8906

JOB |

Energies

Energy Value Units
SCF Done: -1466.47267552 Eh
Zero-point correction 0.178308 Eh
Thermal correction to Energy 0.192623 Eh
Thermal correction to Enthalpy 0.193567 Eh
Thermal correction to Gibbs Free Energy 0.134031 Eh
Sum of electronic and zero-point Energies -1466.294368 Eh
Sum of electronic and thermal Energies -1466.280053 Eh
Sum of electronic and thermal Enthalpies -1466.279109 Eh
Sum of electronic and thermal Free Energies -1466.338645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9813 2.5347 1.4323 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0212 -98.6390 -108.6420 0.0312 -13.4221 -0.2382

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