GENERAL INFO

Title: 000148849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Br 1 N 3 O 2 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: -1496.22493105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 -0.2015 1.4716 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2362 -166.4018 -165.2652 21.9413 -13.5330 4.6753

JOB |

Energies

Energy Value Units
SCF Done: -1496.22488084 Eh
Zero-point correction 0.313104 Eh
Thermal correction to Energy 0.337872 Eh
Thermal correction to Enthalpy 0.338816 Eh
Thermal correction to Gibbs Free Energy 0.255036 Eh
Sum of electronic and zero-point Energies -1495.911777 Eh
Sum of electronic and thermal Energies -1495.887009 Eh
Sum of electronic and thermal Enthalpies -1495.886065 Eh
Sum of electronic and thermal Free Energies -1495.969845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1404 1.0906 -1.4995 3.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0515 -160.9803 -166.6439 9.9927 -17.7151 0.3530

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