GENERAL INFO

Title: 000211644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3S2
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: -1388.32023884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2491 -2.5659 1.6559 4.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0096 -98.9956 -108.1579 7.2887 -4.8333 7.7511

JOB |

Energies

Energy Value Units
SCF Done: -1388.32020016 Eh
Zero-point correction 0.206934 Eh
Thermal correction to Energy 0.222791 Eh
Thermal correction to Enthalpy 0.223735 Eh
Thermal correction to Gibbs Free Energy 0.162964 Eh
Sum of electronic and zero-point Energies -1388.113266 Eh
Sum of electronic and thermal Energies -1388.097409 Eh
Sum of electronic and thermal Enthalpies -1388.096465 Eh
Sum of electronic and thermal Free Energies -1388.157236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3147 -2.8962 0.7074 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4641 -108.2975 -98.1022 -10.7579 -0.1306 -3.4579

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