GENERAL INFO

Title: 000265126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14BrNO3S
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: -1080.22326378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7742 2.5820 1.9389 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4786 -112.7488 -120.6713 -9.2535 0.9841 -2.8418

JOB |

Energies

Energy Value Units
SCF Done: -1080.22326957 Eh
Zero-point correction 0.226284 Eh
Thermal correction to Energy 0.244025 Eh
Thermal correction to Enthalpy 0.244970 Eh
Thermal correction to Gibbs Free Energy 0.179040 Eh
Sum of electronic and zero-point Energies -1079.996986 Eh
Sum of electronic and thermal Energies -1079.979244 Eh
Sum of electronic and thermal Enthalpies -1079.978300 Eh
Sum of electronic and thermal Free Energies -1080.044229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8234 -2.5390 -1.9495 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1408 -113.2793 -121.1372 11.6500 1.9044 -2.1125

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