GENERAL INFO

Title: 000002122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 3 O 4 S 3
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: -2545.14742506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0473 -7.7628 -5.8057 10.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7353 -176.1678 -164.5625 10.9544 -15.0019 -0.1339

JOB |

Energies

Energy Value Units
SCF Done: -2545.14735745 Eh
Zero-point correction 0.246531 Eh
Thermal correction to Energy 0.270521 Eh
Thermal correction to Enthalpy 0.271465 Eh
Thermal correction to Gibbs Free Energy 0.191917 Eh
Sum of electronic and zero-point Energies -2544.900827 Eh
Sum of electronic and thermal Energies -2544.876837 Eh
Sum of electronic and thermal Enthalpies -2544.875893 Eh
Sum of electronic and thermal Free Energies -2544.955440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5224 8.6222 -4.9640 10.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4901 -174.2491 -164.6300 11.8941 16.3320 0.8496

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