GENERAL INFO

Title: 000127725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Br 1 Cl 1 N 1 O 4 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: -1802.65856418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 1.0848 -5.5642 5.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7698 -166.7863 -169.9058 -0.8634 -2.6992 0.2415

JOB |

Energies

Energy Value Units
SCF Done: -1802.65853918 Eh
Zero-point correction 0.206338 Eh
Thermal correction to Energy 0.227642 Eh
Thermal correction to Enthalpy 0.228586 Eh
Thermal correction to Gibbs Free Energy 0.152609 Eh
Sum of electronic and zero-point Energies -1802.452201 Eh
Sum of electronic and thermal Energies -1802.430897 Eh
Sum of electronic and thermal Enthalpies -1802.429953 Eh
Sum of electronic and thermal Free Energies -1802.505930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 1.0662 -5.5068 5.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2856 -157.8292 -168.8113 -19.1909 -6.6308 2.8323

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