GENERAL INFO

Title: 000178946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 1 N 1 O 1 S 1
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: -1158.48744595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2111 3.4143 0.7980 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4059 -125.9104 -136.4151 -18.3454 0.9616 3.5810

JOB |

Energies

Energy Value Units
SCF Done: -1158.48744775 Eh
Zero-point correction 0.255822 Eh
Thermal correction to Energy 0.274286 Eh
Thermal correction to Enthalpy 0.275230 Eh
Thermal correction to Gibbs Free Energy 0.206987 Eh
Sum of electronic and zero-point Energies -1158.231625 Eh
Sum of electronic and thermal Energies -1158.213162 Eh
Sum of electronic and thermal Enthalpies -1158.212217 Eh
Sum of electronic and thermal Free Energies -1158.280461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2529 3.3732 0.8536 4.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3255 -127.9561 -136.2451 -20.8091 -0.2031 3.5119

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