GENERAL INFO

Title: 000285187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O3S2
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: -1558.79390917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8287 5.8477 -0.3510 5.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6209 -127.1731 -120.4485 19.2341 -3.5468 1.1329

JOB |

Energies

Energy Value Units
SCF Done: -1558.79388859 Eh
Zero-point correction 0.258777 Eh
Thermal correction to Energy 0.278113 Eh
Thermal correction to Enthalpy 0.279057 Eh
Thermal correction to Gibbs Free Energy 0.208746 Eh
Sum of electronic and zero-point Energies -1558.535112 Eh
Sum of electronic and thermal Energies -1558.515776 Eh
Sum of electronic and thermal Enthalpies -1558.514832 Eh
Sum of electronic and thermal Free Energies -1558.585142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5972 5.8191 0.8910 5.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6755 -129.8586 -120.6172 21.6593 0.9669 -1.7523

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