GENERAL INFO

Title: 000276648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrN2OS2
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: -1378.56376546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4827 -0.0656 -0.0990 1.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0861 -119.1766 -119.7527 8.4651 -8.8218 1.0776

JOB |

Energies

Energy Value Units
SCF Done: -1378.56380004 Eh
Zero-point correction 0.149627 Eh
Thermal correction to Energy 0.163746 Eh
Thermal correction to Enthalpy 0.164690 Eh
Thermal correction to Gibbs Free Energy 0.105794 Eh
Sum of electronic and zero-point Energies -1378.414173 Eh
Sum of electronic and thermal Energies -1378.400054 Eh
Sum of electronic and thermal Enthalpies -1378.399110 Eh
Sum of electronic and thermal Free Energies -1378.458006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 -0.1365 0.0569 1.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1999 -117.6039 -118.4149 -13.6354 0.1423 0.3349

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