GENERAL INFO

Title: 000112769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Br 1 N 2 O 5 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: -1704.47963857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0792 -3.6580 2.3011 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2656 -186.0595 -186.9639 -20.2028 13.9196 0.6232

JOB |

Energies

Energy Value Units
SCF Done: -1704.47966523 Eh
Zero-point correction 0.315429 Eh
Thermal correction to Energy 0.342462 Eh
Thermal correction to Enthalpy 0.343407 Eh
Thermal correction to Gibbs Free Energy 0.256779 Eh
Sum of electronic and zero-point Energies -1704.164236 Eh
Sum of electronic and thermal Energies -1704.137203 Eh
Sum of electronic and thermal Enthalpies -1704.136259 Eh
Sum of electronic and thermal Free Energies -1704.222886 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 3.4814 2.5559 4.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8456 -186.6342 -186.3406 -19.2341 -14.7128 -0.2428

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