GENERAL INFO

Title: 000218837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrN2OS
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: -984.166876728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 0.1396 -0.4755 1.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7302 -97.5765 -107.5087 6.9158 5.7492 -5.4564

JOB |

Energies

Energy Value Units
SCF Done: -984.166788321 Eh
Zero-point correction 0.217575 Eh
Thermal correction to Energy 0.232422 Eh
Thermal correction to Enthalpy 0.233366 Eh
Thermal correction to Gibbs Free Energy 0.171128 Eh
Sum of electronic and zero-point Energies -983.949213 Eh
Sum of electronic and thermal Energies -983.934367 Eh
Sum of electronic and thermal Enthalpies -983.933422 Eh
Sum of electronic and thermal Free Energies -983.995660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0904 0.1426 0.3029 1.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1436 -97.1147 -107.9924 -8.3421 4.7984 2.2977

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