GENERAL INFO

Title: 000244944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrClN5O2S
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: -1641.78560621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0447 -3.0496 -0.4641 3.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6685 -125.0946 -133.7725 -1.6705 0.1676 1.4168

JOB |

Energies

Energy Value Units
SCF Done: -1641.78564196 Eh
Zero-point correction 0.165694 Eh
Thermal correction to Energy 0.183770 Eh
Thermal correction to Enthalpy 0.184714 Eh
Thermal correction to Gibbs Free Energy 0.116974 Eh
Sum of electronic and zero-point Energies -1641.619948 Eh
Sum of electronic and thermal Energies -1641.601872 Eh
Sum of electronic and thermal Enthalpies -1641.600927 Eh
Sum of electronic and thermal Free Energies -1641.668668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7256 2.5036 0.0005 3.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1434 -126.8063 -133.9908 -14.3361 0.0296 0.0479

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