GENERAL INFO

Title: 000240565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrN2OS
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: -789.138969221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8338 1.4454 0.4632 5.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9035 -74.2743 -75.9802 5.0214 -0.1419 -0.2379

JOB |

Energies

Energy Value Units
SCF Done: -789.138991780 Eh
Zero-point correction 0.097500 Eh
Thermal correction to Energy 0.107820 Eh
Thermal correction to Enthalpy 0.108764 Eh
Thermal correction to Gibbs Free Energy 0.059545 Eh
Sum of electronic and zero-point Energies -789.041492 Eh
Sum of electronic and thermal Energies -789.031172 Eh
Sum of electronic and thermal Enthalpies -789.030228 Eh
Sum of electronic and thermal Free Energies -789.079447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4981 -2.3322 0.0008 5.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5926 -76.5815 -76.0017 -3.6477 0.0057 0.0067

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