GENERAL INFO

Title: 000148374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Br 1 N 6 O 3 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: -2303.56901033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7104 -1.2348 1.0041 4.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7062 -152.9655 -192.0446 5.1712 -21.3832 -7.6583

JOB |

Energies

Energy Value Units
SCF Done: -2303.56902202 Eh
Zero-point correction 0.309072 Eh
Thermal correction to Energy 0.338361 Eh
Thermal correction to Enthalpy 0.339305 Eh
Thermal correction to Gibbs Free Energy 0.243754 Eh
Sum of electronic and zero-point Energies -2303.259950 Eh
Sum of electronic and thermal Energies -2303.230661 Eh
Sum of electronic and thermal Enthalpies -2303.229717 Eh
Sum of electronic and thermal Free Energies -2303.325268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7349 -1.4158 -0.5862 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0073 -158.9012 -178.3497 -3.7122 -16.3641 14.4928

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