GENERAL INFO

Title: 000127220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 5 O 9 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: -2245.15284202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5203 -8.5473 -4.6086 13.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0111 -200.5482 -201.6225 -27.5899 -33.9584 -5.1694

JOB |

Energies

Energy Value Units
SCF Done: -2245.15293973 Eh
Zero-point correction 0.328192 Eh
Thermal correction to Energy 0.360712 Eh
Thermal correction to Enthalpy 0.361656 Eh
Thermal correction to Gibbs Free Energy 0.257296 Eh
Sum of electronic and zero-point Energies -2244.824747 Eh
Sum of electronic and thermal Energies -2244.792228 Eh
Sum of electronic and thermal Enthalpies -2244.791284 Eh
Sum of electronic and thermal Free Energies -2244.895643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0284 9.1072 4.5262 13.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9218 -199.9937 -202.4365 31.8925 36.6079 -4.4955

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