GENERAL INFO

Title: 000282951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO4S
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: -1638.87804970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4737 5.7044 0.5806 5.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2882 -125.5652 -116.1837 -23.6073 -12.6502 -9.5040

JOB |

Energies

Energy Value Units
SCF Done: -1638.87797696 Eh
Zero-point correction 0.217353 Eh
Thermal correction to Energy 0.235010 Eh
Thermal correction to Enthalpy 0.235954 Eh
Thermal correction to Gibbs Free Energy 0.168470 Eh
Sum of electronic and zero-point Energies -1638.660624 Eh
Sum of electronic and thermal Energies -1638.642967 Eh
Sum of electronic and thermal Enthalpies -1638.642023 Eh
Sum of electronic and thermal Free Energies -1638.709507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 -3.0721 4.8282 5.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9092 -123.6580 -115.7029 20.9296 -15.5641 8.3167

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