GENERAL INFO

Title: 000197500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Br 1 N 5 O 8 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: -2131.96510158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5454 13.8181 3.3153 15.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6227 -159.9484 -205.6201 -30.7766 2.0473 3.4018

JOB |

Energies

Energy Value Units
SCF Done: -2131.96502354 Eh
Zero-point correction 0.320414 Eh
Thermal correction to Energy 0.351401 Eh
Thermal correction to Enthalpy 0.352345 Eh
Thermal correction to Gibbs Free Energy 0.253411 Eh
Sum of electronic and zero-point Energies -2131.644610 Eh
Sum of electronic and thermal Energies -2131.613622 Eh
Sum of electronic and thermal Enthalpies -2131.612678 Eh
Sum of electronic and thermal Free Energies -2131.711613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5478 15.3388 2.6577 15.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0635 -178.1217 -204.7487 -45.6001 -2.1144 13.9882

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