GENERAL INFO

Title: 000088677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 N 1 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: -812.125007076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2672 2.8838 -0.0201 5.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0880 -80.2828 -91.0071 4.1357 -0.0017 -0.0308

JOB |

Energies

Energy Value Units
SCF Done: -812.125019859 Eh
Zero-point correction 0.121365 Eh
Thermal correction to Energy 0.131254 Eh
Thermal correction to Enthalpy 0.132198 Eh
Thermal correction to Gibbs Free Energy 0.084667 Eh
Sum of electronic and zero-point Energies -812.003655 Eh
Sum of electronic and thermal Energies -811.993766 Eh
Sum of electronic and thermal Enthalpies -811.992822 Eh
Sum of electronic and thermal Free Energies -812.040353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3579 -2.7450 0.0009 5.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3714 -78.9567 -91.0068 -0.4627 -0.0013 0.0005

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