GENERAL INFO

Title: 000037799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Br 1 N 1 O 4 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: -1345.66038879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 3.8980 -0.8670 4.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5182 -151.8704 -145.0239 -11.1365 -2.1520 5.8003

JOB |

Energies

Energy Value Units
SCF Done: -1345.66029908 Eh
Zero-point correction 0.259963 Eh
Thermal correction to Energy 0.281592 Eh
Thermal correction to Enthalpy 0.282536 Eh
Thermal correction to Gibbs Free Energy 0.205135 Eh
Sum of electronic and zero-point Energies -1345.400336 Eh
Sum of electronic and thermal Energies -1345.378707 Eh
Sum of electronic and thermal Enthalpies -1345.377763 Eh
Sum of electronic and thermal Free Energies -1345.455164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 3.6801 -1.8599 4.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8919 -153.1656 -148.7042 -7.4862 1.8923 6.2100

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