GENERAL INFO

Title: 000226970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN2O2S
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: -1096.21356095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7967 -0.2457 0.0015 2.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2896 -109.7733 -118.1652 -15.6102 0.0008 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1096.21356139 Eh
Zero-point correction 0.202968 Eh
Thermal correction to Energy 0.220145 Eh
Thermal correction to Enthalpy 0.221090 Eh
Thermal correction to Gibbs Free Energy 0.153379 Eh
Sum of electronic and zero-point Energies -1096.010593 Eh
Sum of electronic and thermal Energies -1095.993416 Eh
Sum of electronic and thermal Enthalpies -1095.992472 Eh
Sum of electronic and thermal Free Energies -1096.060183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7944 0.2702 0.0009 2.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6164 -109.4659 -118.1651 -16.0282 -0.0034 -0.0072

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