GENERAL INFO

Title: 000148376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 6 O 4 S 3
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: -2378.63569403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2587 -1.1413 -6.8200 8.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6199 -154.8820 -206.7738 3.2066 -4.7531 -1.5926

JOB |

Energies

Energy Value Units
SCF Done: -2378.63565217 Eh
Zero-point correction 0.311932 Eh
Thermal correction to Energy 0.342609 Eh
Thermal correction to Enthalpy 0.343553 Eh
Thermal correction to Gibbs Free Energy 0.245754 Eh
Sum of electronic and zero-point Energies -2378.323720 Eh
Sum of electronic and thermal Energies -2378.293043 Eh
Sum of electronic and thermal Enthalpies -2378.292099 Eh
Sum of electronic and thermal Free Energies -2378.389898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1206 3.2948 -6.9017 8.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6070 -160.8555 -203.2695 -9.6373 4.1948 14.5515

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