GENERAL INFO

Title: 000270405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrNO3S
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: -1039.80879984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5466 -3.1148 -3.5351 7.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7156 -104.3428 -112.6548 20.5744 -10.4946 -1.3881

JOB |

Energies

Energy Value Units
SCF Done: -1039.80881087 Eh
Zero-point correction 0.176622 Eh
Thermal correction to Energy 0.192045 Eh
Thermal correction to Enthalpy 0.192989 Eh
Thermal correction to Gibbs Free Energy 0.130898 Eh
Sum of electronic and zero-point Energies -1039.632188 Eh
Sum of electronic and thermal Energies -1039.616766 Eh
Sum of electronic and thermal Enthalpies -1039.615822 Eh
Sum of electronic and thermal Free Energies -1039.677913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8425 -5.3446 0.9704 7.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2929 -116.2218 -105.8961 4.1388 -23.4306 -5.8482

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