GENERAL INFO

Title: 000215638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN4O3S
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: -1395.97851323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9855 -5.8139 -2.8565 11.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5557 -168.6559 -140.3369 -3.6239 0.7489 -10.5211

JOB |

Energies

Energy Value Units
SCF Done: -1395.97860390 Eh
Zero-point correction 0.256952 Eh
Thermal correction to Energy 0.279170 Eh
Thermal correction to Enthalpy 0.280114 Eh
Thermal correction to Gibbs Free Energy 0.202072 Eh
Sum of electronic and zero-point Energies -1395.721652 Eh
Sum of electronic and thermal Energies -1395.699434 Eh
Sum of electronic and thermal Enthalpies -1395.698490 Eh
Sum of electronic and thermal Free Energies -1395.776532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1766 -7.2262 -2.2872 11.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1792 -173.5433 -138.2575 -17.0137 -2.5564 -7.5747

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