GENERAL INFO

Title: 000218859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19BrN2OS
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: -1101.92120894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5383 -0.1676 -2.2952 2.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7354 -119.5210 -132.8834 13.7384 11.1086 0.3149

JOB |

Energies

Energy Value Units
SCF Done: -1101.92123229 Eh
Zero-point correction 0.301601 Eh
Thermal correction to Energy 0.320677 Eh
Thermal correction to Enthalpy 0.321621 Eh
Thermal correction to Gibbs Free Energy 0.249254 Eh
Sum of electronic and zero-point Energies -1101.619631 Eh
Sum of electronic and thermal Energies -1101.600556 Eh
Sum of electronic and thermal Enthalpies -1101.599611 Eh
Sum of electronic and thermal Free Energies -1101.671978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5624 1.2139 -1.9485 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6201 -123.4706 -126.8820 2.4569 18.2782 6.4528

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