GENERAL INFO

Title: 000278779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO3S
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: -1118.48625669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1024 -1.9346 1.3172 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5316 -119.0193 -117.0977 14.8618 -4.7111 -1.5894

JOB |

Energies

Energy Value Units
SCF Done: -1118.48622547 Eh
Zero-point correction 0.233055 Eh
Thermal correction to Energy 0.251797 Eh
Thermal correction to Enthalpy 0.252741 Eh
Thermal correction to Gibbs Free Energy 0.181990 Eh
Sum of electronic and zero-point Energies -1118.253171 Eh
Sum of electronic and thermal Energies -1118.234429 Eh
Sum of electronic and thermal Enthalpies -1118.233484 Eh
Sum of electronic and thermal Free Energies -1118.304235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4110 1.8279 1.4073 2.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2254 -124.2441 -116.1752 9.9814 5.3036 1.3496

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