GENERAL INFO

Title: 000154967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Br 1 N 3 O 3 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: -1610.60667079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4801 4.1367 -9.2391 10.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6831 -167.8301 -185.2290 1.2410 -35.9527 -0.3843

JOB |

Energies

Energy Value Units
SCF Done: -1610.60665190 Eh
Zero-point correction 0.344585 Eh
Thermal correction to Energy 0.372165 Eh
Thermal correction to Enthalpy 0.373109 Eh
Thermal correction to Gibbs Free Energy 0.282812 Eh
Sum of electronic and zero-point Energies -1610.262067 Eh
Sum of electronic and thermal Energies -1610.234487 Eh
Sum of electronic and thermal Enthalpies -1610.233543 Eh
Sum of electronic and thermal Free Energies -1610.323840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5836 8.0078 6.1848 10.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1151 -165.2008 -187.6104 -22.8565 -35.6381 -7.6049

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