GENERAL INFO

Title: 000295721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3OS
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: -1560.98868165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1333 0.4553 1.0843 4.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6101 -114.5130 -121.3800 8.4239 -4.5741 -3.8408

JOB |

Energies

Energy Value Units
SCF Done: -1560.98869540 Eh
Zero-point correction 0.221394 Eh
Thermal correction to Energy 0.238838 Eh
Thermal correction to Enthalpy 0.239783 Eh
Thermal correction to Gibbs Free Energy 0.174504 Eh
Sum of electronic and zero-point Energies -1560.767301 Eh
Sum of electronic and thermal Energies -1560.749857 Eh
Sum of electronic and thermal Enthalpies -1560.748913 Eh
Sum of electronic and thermal Free Energies -1560.814191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8289 -1.5269 1.2127 4.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6390 -111.0327 -121.2684 3.8714 2.9663 4.4134

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