GENERAL INFO

Title: 000286225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClNO4S
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: -1757.79747665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2431 -4.2466 -0.3790 4.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5805 -156.5346 -138.2831 -2.4742 -0.5414 2.6069

JOB |

Energies

Energy Value Units
SCF Done: -1757.79736999 Eh
Zero-point correction 0.319262 Eh
Thermal correction to Energy 0.342399 Eh
Thermal correction to Enthalpy 0.343343 Eh
Thermal correction to Gibbs Free Energy 0.265618 Eh
Sum of electronic and zero-point Energies -1757.478108 Eh
Sum of electronic and thermal Energies -1757.454971 Eh
Sum of electronic and thermal Enthalpies -1757.454027 Eh
Sum of electronic and thermal Free Energies -1757.531752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2048 -4.0703 -1.3361 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6651 -156.8278 -138.1435 -0.6317 -1.5414 -2.4064

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