GENERAL INFO

Title: 000211699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14BrNOS2
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: -1442.28340300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5495 -0.8824 -1.1361 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5669 -141.8820 -127.6559 -4.7389 1.3609 -11.2504

JOB |

Energies

Energy Value Units
SCF Done: -1442.28335857 Eh
Zero-point correction 0.239781 Eh
Thermal correction to Energy 0.258717 Eh
Thermal correction to Enthalpy 0.259661 Eh
Thermal correction to Gibbs Free Energy 0.189362 Eh
Sum of electronic and zero-point Energies -1442.043577 Eh
Sum of electronic and thermal Energies -1442.024642 Eh
Sum of electronic and thermal Enthalpies -1442.023697 Eh
Sum of electronic and thermal Free Energies -1442.093997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4093 -1.4881 0.7382 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4131 -146.2262 -121.6292 7.8145 1.8675 2.9592

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