GENERAL INFO

Title: 000178442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 4 O 1 S 1
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: -1169.65087976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6873 0.3526 -1.1880 2.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7115 -132.8217 -127.1359 13.1327 -2.9827 2.6174

JOB |

Energies

Energy Value Units
SCF Done: -1169.65085059 Eh
Zero-point correction 0.234021 Eh
Thermal correction to Energy 0.253421 Eh
Thermal correction to Enthalpy 0.254365 Eh
Thermal correction to Gibbs Free Energy 0.181555 Eh
Sum of electronic and zero-point Energies -1169.416830 Eh
Sum of electronic and thermal Energies -1169.397430 Eh
Sum of electronic and thermal Enthalpies -1169.396486 Eh
Sum of electronic and thermal Free Energies -1169.469295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6971 -0.0856 1.2149 2.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0414 -130.4458 -129.2538 -11.2524 -7.9638 -4.3749

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