GENERAL INFO

Title: 000218862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129286
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: -1101.92517456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 1.2863 -2.3916 2.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0481 -124.0734 -133.2416 19.9687 11.6803 2.5709

JOB |

Energies

Energy Value Units
SCF Done: -1101.92521192 Eh
Zero-point correction 0.301574 Eh
Thermal correction to Energy 0.320632 Eh
Thermal correction to Enthalpy 0.321576 Eh
Thermal correction to Gibbs Free Energy 0.249291 Eh
Sum of electronic and zero-point Energies -1101.623638 Eh
Sum of electronic and thermal Energies -1101.604580 Eh
Sum of electronic and thermal Enthalpies -1101.603636 Eh
Sum of electronic and thermal Free Energies -1101.675921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5843 1.9960 -1.9043 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6464 -120.6563 -129.8302 14.9654 17.2392 5.4482

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