GENERAL INFO

Title: 000234968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4S2
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: -1975.97279103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2334 2.8638 -0.4114 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0256 -136.4335 -134.9661 5.0214 2.2955 -2.4261

JOB |

Energies

Energy Value Units
SCF Done: -1975.97277442 Eh
Zero-point correction 0.217449 Eh
Thermal correction to Energy 0.236613 Eh
Thermal correction to Enthalpy 0.237557 Eh
Thermal correction to Gibbs Free Energy 0.167880 Eh
Sum of electronic and zero-point Energies -1975.755326 Eh
Sum of electronic and thermal Energies -1975.736162 Eh
Sum of electronic and thermal Enthalpies -1975.735217 Eh
Sum of electronic and thermal Free Energies -1975.804895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5852 2.5733 -0.2390 3.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6492 -134.9682 -136.2650 -6.3752 2.2984 3.4646

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