GENERAL INFO

Title: 000089948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -852.565354442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7213 -1.1392 -1.2187 2.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0520 -94.4898 -99.0386 -2.7122 8.7345 -4.7373

JOB |

Energies

Energy Value Units
SCF Done: -852.565347428 Eh
Zero-point correction 0.174193 Eh
Thermal correction to Energy 0.186876 Eh
Thermal correction to Enthalpy 0.187820 Eh
Thermal correction to Gibbs Free Energy 0.133574 Eh
Sum of electronic and zero-point Energies -852.391155 Eh
Sum of electronic and thermal Energies -852.378472 Eh
Sum of electronic and thermal Enthalpies -852.377528 Eh
Sum of electronic and thermal Free Energies -852.431774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0726 0.0666 1.2019 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0919 -88.2510 -99.4620 5.8239 5.0937 8.4966

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