GENERAL INFO

Title: 000290212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2S
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: -1275.94718888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2623 -0.7284 0.0000 4.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9452 -88.9068 -84.9261 5.3811 0.0017 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1275.94721377 Eh
Zero-point correction 0.132956 Eh
Thermal correction to Energy 0.144264 Eh
Thermal correction to Enthalpy 0.145208 Eh
Thermal correction to Gibbs Free Energy 0.095017 Eh
Sum of electronic and zero-point Energies -1275.814258 Eh
Sum of electronic and thermal Energies -1275.802950 Eh
Sum of electronic and thermal Enthalpies -1275.802005 Eh
Sum of electronic and thermal Free Energies -1275.852197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6013 2.3924 0.0001 4.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6911 -83.7250 -84.9257 -7.2352 -0.0002 0.0004

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