GENERAL INFO

Title: 000243950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrN5O4S
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: -1643.05396045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1069 -4.1291 -1.8613 4.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3981 -161.5244 -179.6866 16.2816 -8.2557 4.0707

JOB |

Energies

Energy Value Units
SCF Done: -1643.05385993 Eh
Zero-point correction 0.339854 Eh
Thermal correction to Energy 0.366111 Eh
Thermal correction to Enthalpy 0.367055 Eh
Thermal correction to Gibbs Free Energy 0.278942 Eh
Sum of electronic and zero-point Energies -1642.714006 Eh
Sum of electronic and thermal Energies -1642.687749 Eh
Sum of electronic and thermal Enthalpies -1642.686805 Eh
Sum of electronic and thermal Free Energies -1642.774918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3046 4.3681 -0.9802 4.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3207 -157.3329 -181.4033 7.7638 12.8015 0.2453

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