GENERAL INFO

Title: 000281444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17BrN4O6S
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: -1889.97711989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5238 1.3400 4.2511 8.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6159 -202.1430 -219.7430 36.7823 10.1259 -2.5641

JOB |

Energies

Energy Value Units
SCF Done: -1889.97716070 Eh
Zero-point correction 0.348729 Eh
Thermal correction to Energy 0.379059 Eh
Thermal correction to Enthalpy 0.380003 Eh
Thermal correction to Gibbs Free Energy 0.282725 Eh
Sum of electronic and zero-point Energies -1889.628431 Eh
Sum of electronic and thermal Energies -1889.598102 Eh
Sum of electronic and thermal Enthalpies -1889.597158 Eh
Sum of electronic and thermal Free Energies -1889.694436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2114 6.4008 -5.0207 8.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.2221 -187.6870 -217.9051 31.6548 0.4219 -9.4463

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