GENERAL INFO

Title: 000276622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO4S2
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: -1652.30030717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2961 -0.0738 3.4573 9.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2692 -125.0434 -139.9028 -7.7973 3.3644 0.7789

JOB |

Energies

Energy Value Units
SCF Done: -1652.30030065 Eh
Zero-point correction 0.213832 Eh
Thermal correction to Energy 0.233828 Eh
Thermal correction to Enthalpy 0.234773 Eh
Thermal correction to Gibbs Free Energy 0.159909 Eh
Sum of electronic and zero-point Energies -1652.086469 Eh
Sum of electronic and thermal Energies -1652.066472 Eh
Sum of electronic and thermal Enthalpies -1652.065528 Eh
Sum of electronic and thermal Free Energies -1652.140391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2826 0.1125 -3.4916 9.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9870 -124.6841 -139.9772 8.5677 3.6241 -1.1292

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