GENERAL INFO

Title: 000082120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 N 3 O 3 P 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: -1608.81791083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8907 -3.8987 0.1464 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7142 -133.3678 -156.6702 -17.4683 -1.6114 -2.6410

JOB |

Energies

Energy Value Units
SCF Done: -1608.81785434 Eh
Zero-point correction 0.282766 Eh
Thermal correction to Energy 0.307383 Eh
Thermal correction to Enthalpy 0.308328 Eh
Thermal correction to Gibbs Free Energy 0.223600 Eh
Sum of electronic and zero-point Energies -1608.535088 Eh
Sum of electronic and thermal Energies -1608.510471 Eh
Sum of electronic and thermal Enthalpies -1608.509527 Eh
Sum of electronic and thermal Free Energies -1608.594255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6973 4.0326 -0.1920 4.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9683 -128.1328 -156.5574 19.9746 1.5433 -2.9792

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