GENERAL INFO

Title: 000242072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrClN3S
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: -1536.61842735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5481 4.2210 -1.7984 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2119 -134.7008 -126.8848 6.1015 -5.1460 -2.2861

JOB |

Energies

Energy Value Units
SCF Done: -1536.61844833 Eh
Zero-point correction 0.212069 Eh
Thermal correction to Energy 0.230322 Eh
Thermal correction to Enthalpy 0.231266 Eh
Thermal correction to Gibbs Free Energy 0.160592 Eh
Sum of electronic and zero-point Energies -1536.406379 Eh
Sum of electronic and thermal Energies -1536.388126 Eh
Sum of electronic and thermal Enthalpies -1536.387182 Eh
Sum of electronic and thermal Free Energies -1536.457856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6227 4.4453 -0.9559 5.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4538 -132.5735 -127.8869 5.3863 -3.6241 -3.9953

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