GENERAL INFO

Title: 000273448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170556
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: -1388.32508052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5848 0.6462 -2.1896 2.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1879 -79.5863 -105.5188 -2.0176 -8.6239 6.6665

JOB |

Energies

Energy Value Units
SCF Done: -1388.32492259 Eh
Zero-point correction 0.207217 Eh
Thermal correction to Energy 0.223390 Eh
Thermal correction to Enthalpy 0.224335 Eh
Thermal correction to Gibbs Free Energy 0.160857 Eh
Sum of electronic and zero-point Energies -1388.117706 Eh
Sum of electronic and thermal Energies -1388.101532 Eh
Sum of electronic and thermal Enthalpies -1388.100588 Eh
Sum of electronic and thermal Free Energies -1388.164066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6510 -0.6886 2.1575 2.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6777 -80.8837 -103.5704 0.5879 6.9020 11.0958

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