GENERAL INFO

Title: 000178456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 N 4 O 1 S 1
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: -1210.09172506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6966 3.8263 -1.0716 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3850 -130.6467 -140.0842 -3.8624 1.2531 1.3346

JOB |

Energies

Energy Value Units
SCF Done: -1210.09174531 Eh
Zero-point correction 0.284551 Eh
Thermal correction to Energy 0.307031 Eh
Thermal correction to Enthalpy 0.307975 Eh
Thermal correction to Gibbs Free Energy 0.228729 Eh
Sum of electronic and zero-point Energies -1209.807194 Eh
Sum of electronic and thermal Energies -1209.784715 Eh
Sum of electronic and thermal Enthalpies -1209.783770 Eh
Sum of electronic and thermal Free Energies -1209.863017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5137 -3.9006 0.8911 4.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6156 -128.4963 -139.9649 5.8608 -1.5803 1.5633

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