GENERAL INFO

Title: 000211732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3S2
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: -1540.50437933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7899 -2.0503 0.2875 2.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3093 -123.9604 -122.2145 -8.4176 -0.4482 -10.2697

JOB |

Energies

Energy Value Units
SCF Done: -1540.50440557 Eh
Zero-point correction 0.230207 Eh
Thermal correction to Energy 0.248401 Eh
Thermal correction to Enthalpy 0.249345 Eh
Thermal correction to Gibbs Free Energy 0.181586 Eh
Sum of electronic and zero-point Energies -1540.274199 Eh
Sum of electronic and thermal Energies -1540.256004 Eh
Sum of electronic and thermal Enthalpies -1540.255060 Eh
Sum of electronic and thermal Free Energies -1540.322820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1622 1.8386 -0.4198 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1099 -120.9512 -120.9143 10.3716 1.9332 -9.9018

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