GENERAL INFO

Title: 000284511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO4S
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: -1306.31504719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5390 -8.1769 3.6223 9.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4493 -148.7535 -132.9386 -9.2983 7.2622 8.7709

JOB |

Energies

Energy Value Units
SCF Done: -1306.31503822 Eh
Zero-point correction 0.229487 Eh
Thermal correction to Energy 0.249677 Eh
Thermal correction to Enthalpy 0.250621 Eh
Thermal correction to Gibbs Free Energy 0.176518 Eh
Sum of electronic and zero-point Energies -1306.085552 Eh
Sum of electronic and thermal Energies -1306.065361 Eh
Sum of electronic and thermal Enthalpies -1306.064417 Eh
Sum of electronic and thermal Free Energies -1306.138520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1120 6.0840 -6.3037 9.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8210 -133.7861 -143.9441 4.8058 -8.3033 8.8725

Report data Creative Commons License
This HTML file Creative Commons License