GENERAL INFO

Title: 000226071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN2O4S
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: -1462.27063192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4054 0.5360 2.7739 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0926 -106.8727 -89.9707 6.5910 3.1830 2.4819

JOB |

Energies

Energy Value Units
SCF Done: -1462.27058855 Eh
Zero-point correction 0.132621 Eh
Thermal correction to Energy 0.146666 Eh
Thermal correction to Enthalpy 0.147610 Eh
Thermal correction to Gibbs Free Energy 0.088018 Eh
Sum of electronic and zero-point Energies -1462.137968 Eh
Sum of electronic and thermal Energies -1462.123923 Eh
Sum of electronic and thermal Enthalpies -1462.122979 Eh
Sum of electronic and thermal Free Energies -1462.182571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2776 -1.2777 -2.6839 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7409 -106.2424 -91.9114 -7.3708 -0.9962 5.0894

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