GENERAL INFO

Title: 000236556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136320
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: -789.139669981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3135 -0.1779 -0.3902 3.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4695 -68.8662 -72.1855 -2.8087 -6.6995 4.5661

JOB |

Energies

Energy Value Units
SCF Done: -789.139656588 Eh
Zero-point correction 0.098351 Eh
Thermal correction to Energy 0.108211 Eh
Thermal correction to Enthalpy 0.109155 Eh
Thermal correction to Gibbs Free Energy 0.060688 Eh
Sum of electronic and zero-point Energies -789.041306 Eh
Sum of electronic and thermal Energies -789.031446 Eh
Sum of electronic and thermal Enthalpies -789.030501 Eh
Sum of electronic and thermal Free Energies -789.078969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1518 0.9663 0.5427 3.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5743 -63.9138 -75.3622 -3.2233 -4.5490 1.6649

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