GENERAL INFO

Title: 000262508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8BrN3S
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: -808.541428996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7510 0.5522 -0.0491 1.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9911 -75.1516 -84.2635 10.0689 0.5473 0.6492

JOB |

Energies

Energy Value Units
SCF Done: -808.541419292 Eh
Zero-point correction 0.137022 Eh
Thermal correction to Energy 0.149231 Eh
Thermal correction to Enthalpy 0.150175 Eh
Thermal correction to Gibbs Free Energy 0.097524 Eh
Sum of electronic and zero-point Energies -808.404397 Eh
Sum of electronic and thermal Energies -808.392189 Eh
Sum of electronic and thermal Enthalpies -808.391244 Eh
Sum of electronic and thermal Free Energies -808.443896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8131 -0.2912 0.0143 1.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1424 -72.2306 -84.2966 10.2572 -0.0399 0.0056

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