GENERAL INFO

Title: 000244101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN3OS
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: -1114.38369304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6327 4.8401 0.1414 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9033 -104.8685 -127.1146 20.8437 0.8517 0.5275

JOB |

Energies

Energy Value Units
SCF Done: -1114.38371789 Eh
Zero-point correction 0.220901 Eh
Thermal correction to Energy 0.238633 Eh
Thermal correction to Enthalpy 0.239577 Eh
Thermal correction to Gibbs Free Energy 0.172925 Eh
Sum of electronic and zero-point Energies -1114.162817 Eh
Sum of electronic and thermal Energies -1114.145085 Eh
Sum of electronic and thermal Enthalpies -1114.144141 Eh
Sum of electronic and thermal Free Energies -1114.210792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3380 -4.9316 0.0104 5.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0953 -100.0369 -127.1230 -23.3674 0.0015 -0.0125

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