GENERAL INFO

Title: 000228803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O4S
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: -1709.01006500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1614 2.3296 -1.7932 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4751 -134.0499 -127.2826 -5.3710 -11.7889 -1.0379

JOB |

Energies

Energy Value Units
SCF Done: -1709.00999936 Eh
Zero-point correction 0.198265 Eh
Thermal correction to Energy 0.217036 Eh
Thermal correction to Enthalpy 0.217980 Eh
Thermal correction to Gibbs Free Energy 0.146271 Eh
Sum of electronic and zero-point Energies -1708.811734 Eh
Sum of electronic and thermal Energies -1708.792963 Eh
Sum of electronic and thermal Enthalpies -1708.792019 Eh
Sum of electronic and thermal Free Energies -1708.863729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2025 0.1372 -2.9064 3.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6030 -132.1551 -130.0118 -12.8266 -2.5110 2.9815

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