GENERAL INFO

Title: 000189422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1159.41372981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -3.4911 -0.2673 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4951 -129.5374 -146.6100 -1.8011 -4.6197 -3.2471

JOB |

Energies

Energy Value Units
SCF Done: -1159.41368096 Eh
Zero-point correction 0.263547 Eh
Thermal correction to Energy 0.282413 Eh
Thermal correction to Enthalpy 0.283357 Eh
Thermal correction to Gibbs Free Energy 0.212991 Eh
Sum of electronic and zero-point Energies -1159.150134 Eh
Sum of electronic and thermal Energies -1159.131268 Eh
Sum of electronic and thermal Enthalpies -1159.130324 Eh
Sum of electronic and thermal Free Energies -1159.200690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1570 -1.5796 0.2008 4.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6278 -124.4494 -146.1688 6.0347 -5.5335 -0.8451

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