GENERAL INFO

Title: 000036255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 2 N 4 O 5 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: -1675.55861474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2799 -2.3721 -4.3827 7.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.4978 -217.4989 -187.3942 15.6113 -15.8742 5.2658

JOB |

Energies

Energy Value Units
SCF Done: -1675.55852473 Eh
Zero-point correction 0.316988 Eh
Thermal correction to Energy 0.345585 Eh
Thermal correction to Enthalpy 0.346529 Eh
Thermal correction to Gibbs Free Energy 0.249283 Eh
Sum of electronic and zero-point Energies -1675.241537 Eh
Sum of electronic and thermal Energies -1675.212940 Eh
Sum of electronic and thermal Enthalpies -1675.211996 Eh
Sum of electronic and thermal Free Energies -1675.309242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4301 2.4160 4.1705 7.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.9128 -210.4744 -187.1678 -14.0177 13.1335 7.3606

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