GENERAL INFO

Title: 000178451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104611
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: -1210.09364163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6383 2.5103 -2.1306 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7570 -129.5342 -136.6302 -4.5353 -1.9557 -7.9531

JOB |

Energies

Energy Value Units
SCF Done: -1210.09359045 Eh
Zero-point correction 0.284852 Eh
Thermal correction to Energy 0.306250 Eh
Thermal correction to Enthalpy 0.307194 Eh
Thermal correction to Gibbs Free Energy 0.231384 Eh
Sum of electronic and zero-point Energies -1209.808739 Eh
Sum of electronic and thermal Energies -1209.787340 Eh
Sum of electronic and thermal Enthalpies -1209.786396 Eh
Sum of electronic and thermal Free Energies -1209.862206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8646 3.0340 0.9205 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7999 -123.0457 -141.2363 0.8001 -3.9925 4.1567

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