GENERAL INFO

Title: 000065869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 6 O 2 S 3
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: -2228.48959584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7656 2.0894 3.3750 4.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6633 -147.5712 -186.3258 -15.1905 -18.8685 -3.1623

JOB |

Energies

Energy Value Units
SCF Done: -2228.48953606 Eh
Zero-point correction 0.306594 Eh
Thermal correction to Energy 0.334631 Eh
Thermal correction to Enthalpy 0.335576 Eh
Thermal correction to Gibbs Free Energy 0.243468 Eh
Sum of electronic and zero-point Energies -2228.182942 Eh
Sum of electronic and thermal Energies -2228.154905 Eh
Sum of electronic and thermal Enthalpies -2228.153960 Eh
Sum of electronic and thermal Free Energies -2228.246068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6898 1.6380 2.9936 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3260 -145.2147 -180.9622 -1.7092 -12.1471 0.9898

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