GENERAL INFO

Title: 000184014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112982
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: -1169.65150393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 0.5266 0.4940 2.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9219 -131.9513 -127.1395 -11.1070 0.7539 1.1992

JOB |

Energies

Energy Value Units
SCF Done: -1169.65150737 Eh
Zero-point correction 0.234383 Eh
Thermal correction to Energy 0.254521 Eh
Thermal correction to Enthalpy 0.255465 Eh
Thermal correction to Gibbs Free Energy 0.180962 Eh
Sum of electronic and zero-point Energies -1169.417125 Eh
Sum of electronic and thermal Energies -1169.396986 Eh
Sum of electronic and thermal Enthalpies -1169.396042 Eh
Sum of electronic and thermal Free Energies -1169.470546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3924 -0.7103 0.2402 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9560 -129.0802 -129.7904 -9.4730 -4.6338 -3.3451

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