GENERAL INFO

Title: 000218853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Br2N2OS
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: -1114.69612265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7196 -0.2710 -0.9564 1.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5706 -131.6864 -145.8096 9.7305 9.1020 -4.2216

JOB |

Energies

Energy Value Units
SCF Done: -1114.69600704 Eh
Zero-point correction 0.291119 Eh
Thermal correction to Energy 0.310851 Eh
Thermal correction to Enthalpy 0.311795 Eh
Thermal correction to Gibbs Free Energy 0.237249 Eh
Sum of electronic and zero-point Energies -1114.404888 Eh
Sum of electronic and thermal Energies -1114.385156 Eh
Sum of electronic and thermal Enthalpies -1114.384212 Eh
Sum of electronic and thermal Free Energies -1114.458758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7062 0.5056 -0.8679 1.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3324 -134.4739 -142.3536 11.1926 -7.5342 7.7210

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