GENERAL INFO

Title: 000130791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 1 N 5 O 12 P 2 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: -2812.39672795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0534 2.7690 7.8226 9.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4226 -243.2830 -237.1623 24.4962 27.5954 0.6976

JOB |

Energies

Energy Value Units
SCF Done: -2812.39671174 Eh
Zero-point correction 0.353174 Eh
Thermal correction to Energy 0.389738 Eh
Thermal correction to Enthalpy 0.390683 Eh
Thermal correction to Gibbs Free Energy 0.277408 Eh
Sum of electronic and zero-point Energies -2812.043538 Eh
Sum of electronic and thermal Energies -2812.006973 Eh
Sum of electronic and thermal Enthalpies -2812.006029 Eh
Sum of electronic and thermal Free Energies -2812.119304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 6.9532 6.0075 9.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8155 -256.2983 -244.2954 37.4601 16.6788 -5.5534

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