GENERAL INFO

Title: 000292055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrN3O2S
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: -1228.68013375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7689 -2.1065 5.5474 5.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0496 -124.1516 -135.9678 -0.4034 8.5320 -15.2314

JOB |

Energies

Energy Value Units
SCF Done: -1228.67998725 Eh
Zero-point correction 0.247116 Eh
Thermal correction to Energy 0.267998 Eh
Thermal correction to Enthalpy 0.268942 Eh
Thermal correction to Gibbs Free Energy 0.192203 Eh
Sum of electronic and zero-point Energies -1228.432872 Eh
Sum of electronic and thermal Energies -1228.411989 Eh
Sum of electronic and thermal Enthalpies -1228.411045 Eh
Sum of electronic and thermal Free Energies -1228.487784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8618 5.9154 0.2570 5.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7216 -127.4261 -127.9143 23.9561 -1.1766 5.1370

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