GENERAL INFO

Title: 000295791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3O2S
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: -2172.84548470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7026 2.7897 -0.1139 3.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4818 -158.6458 -150.8291 -12.9774 1.1465 -0.4410

JOB |

Energies

Energy Value Units
SCF Done: -2172.84546165 Eh
Zero-point correction 0.248423 Eh
Thermal correction to Energy 0.270603 Eh
Thermal correction to Enthalpy 0.271548 Eh
Thermal correction to Gibbs Free Energy 0.194094 Eh
Sum of electronic and zero-point Energies -2172.597039 Eh
Sum of electronic and thermal Energies -2172.574858 Eh
Sum of electronic and thermal Enthalpies -2172.573914 Eh
Sum of electronic and thermal Free Energies -2172.651368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2808 -2.9522 0.5804 3.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0996 -160.3064 -151.4703 -5.4072 2.2012 2.4183

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