GENERAL INFO

Title: 000059849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 1 N 2 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: -1130.90674006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7840 -5.3061 -0.3883 5.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7484 -114.3232 -115.3534 26.3582 2.1480 0.9562

JOB |

Energies

Energy Value Units
SCF Done: -1130.90676497 Eh
Zero-point correction 0.156224 Eh
Thermal correction to Energy 0.172490 Eh
Thermal correction to Enthalpy 0.173434 Eh
Thermal correction to Gibbs Free Energy 0.108710 Eh
Sum of electronic and zero-point Energies -1130.750541 Eh
Sum of electronic and thermal Energies -1130.734275 Eh
Sum of electronic and thermal Enthalpies -1130.733331 Eh
Sum of electronic and thermal Free Energies -1130.798055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5002 -5.4074 0.0294 5.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5537 -113.4962 -115.4876 31.8812 -0.1232 0.0636

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