GENERAL INFO

Title: 000231640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN2S
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: -1277.14703337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3940 -0.1644 -0.0588 2.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4282 -93.4609 -84.2294 4.6446 -0.1969 0.1111

JOB |

Energies

Energy Value Units
SCF Done: -1277.14700640 Eh
Zero-point correction 0.155946 Eh
Thermal correction to Energy 0.166943 Eh
Thermal correction to Enthalpy 0.167888 Eh
Thermal correction to Gibbs Free Energy 0.118024 Eh
Sum of electronic and zero-point Energies -1276.991061 Eh
Sum of electronic and thermal Energies -1276.980063 Eh
Sum of electronic and thermal Enthalpies -1276.979119 Eh
Sum of electronic and thermal Free Energies -1277.028983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3965 -0.1490 0.0068 2.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9231 -91.8053 -84.2243 8.0714 0.0143 0.0000

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