GENERAL INFO

Title: 000268548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN2S
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: -1428.11575047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3680 5.5984 -0.9793 6.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3707 -113.3246 -108.6120 -5.0400 0.4777 3.6607

JOB |

Energies

Energy Value Units
SCF Done: -1428.11573743 Eh
Zero-point correction 0.155088 Eh
Thermal correction to Energy 0.169399 Eh
Thermal correction to Enthalpy 0.170343 Eh
Thermal correction to Gibbs Free Energy 0.112691 Eh
Sum of electronic and zero-point Energies -1427.960649 Eh
Sum of electronic and thermal Energies -1427.946339 Eh
Sum of electronic and thermal Enthalpies -1427.945395 Eh
Sum of electronic and thermal Free Energies -1428.003046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5909 5.9874 -1.3072 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3483 -118.2181 -109.1472 -6.9255 -0.2799 4.0164

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