GENERAL INFO

Title: 000217868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO3S
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: -1524.40414265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8611 -7.0428 0.5951 9.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7816 -120.0427 -115.7372 19.8543 3.2800 -2.5888

JOB |

Energies

Energy Value Units
SCF Done: -1524.40420100 Eh
Zero-point correction 0.184896 Eh
Thermal correction to Energy 0.200963 Eh
Thermal correction to Enthalpy 0.201907 Eh
Thermal correction to Gibbs Free Energy 0.140147 Eh
Sum of electronic and zero-point Energies -1524.219305 Eh
Sum of electronic and thermal Energies -1524.203238 Eh
Sum of electronic and thermal Enthalpies -1524.202294 Eh
Sum of electronic and thermal Free Energies -1524.264054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0011 5.8830 -0.8268 9.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5614 -107.6691 -115.4444 -22.2937 -4.3839 -1.7455

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