GENERAL INFO

Title: 000205854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13BrNO4PS
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: -1419.93845010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4969 1.0559 0.2334 1.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7611 -107.3690 -125.4815 1.8713 1.7502 -4.5414

JOB |

Energies

Energy Value Units
SCF Done: -1419.93844510 Eh
Zero-point correction 0.208485 Eh
Thermal correction to Energy 0.227970 Eh
Thermal correction to Enthalpy 0.228914 Eh
Thermal correction to Gibbs Free Energy 0.156087 Eh
Sum of electronic and zero-point Energies -1419.729960 Eh
Sum of electronic and thermal Energies -1419.710475 Eh
Sum of electronic and thermal Enthalpies -1419.709531 Eh
Sum of electronic and thermal Free Energies -1419.782358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7373 0.5408 -0.3059 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3780 -105.9940 -125.4999 -4.6302 1.8378 4.6512

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