GENERAL INFO

Title: 000202403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 1 O 4 P 1 S 2
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: -1970.23447484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2448 -1.8821 2.5119 3.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4278 -165.7256 -152.0459 -3.3492 -13.0848 -0.8051

JOB |

Energies

Energy Value Units
SCF Done: -1970.23425765 Eh
Zero-point correction 0.235997 Eh
Thermal correction to Energy 0.258683 Eh
Thermal correction to Enthalpy 0.259627 Eh
Thermal correction to Gibbs Free Energy 0.180797 Eh
Sum of electronic and zero-point Energies -1969.998261 Eh
Sum of electronic and thermal Energies -1969.975575 Eh
Sum of electronic and thermal Enthalpies -1969.974631 Eh
Sum of electronic and thermal Free Energies -1970.053461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1919 -2.5866 1.8156 3.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2115 -158.1520 -155.9226 17.9118 2.5593 -1.9424

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