GENERAL INFO

Title: 000242073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN3S
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: -885.775032291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4105 -3.6115 -1.0804 3.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3346 -88.1887 -94.8816 -6.9801 2.4578 2.4538

JOB |

Energies

Energy Value Units
SCF Done: -885.775042051 Eh
Zero-point correction 0.169024 Eh
Thermal correction to Energy 0.183129 Eh
Thermal correction to Enthalpy 0.184073 Eh
Thermal correction to Gibbs Free Energy 0.126669 Eh
Sum of electronic and zero-point Energies -885.606018 Eh
Sum of electronic and thermal Energies -885.591913 Eh
Sum of electronic and thermal Enthalpies -885.590969 Eh
Sum of electronic and thermal Free Energies -885.648373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 3.4206 1.2041 3.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9979 -84.6537 -94.6772 7.8139 -2.3182 2.2447

Report data Creative Commons License
This HTML file Creative Commons License