GENERAL INFO

Title: 000000571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 4 S 2
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: -1620.48771024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 -0.9277 -2.8018 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3047 -125.7375 -135.9085 4.2969 21.5834 -17.4655

JOB |

Energies

Energy Value Units
SCF Done: -1620.48769214 Eh
Zero-point correction 0.319610 Eh
Thermal correction to Energy 0.343430 Eh
Thermal correction to Enthalpy 0.344374 Eh
Thermal correction to Gibbs Free Energy 0.258743 Eh
Sum of electronic and zero-point Energies -1620.168082 Eh
Sum of electronic and thermal Energies -1620.144262 Eh
Sum of electronic and thermal Enthalpies -1620.143318 Eh
Sum of electronic and thermal Free Energies -1620.228949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7245 0.8483 2.8251 3.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6052 -126.4742 -135.1998 -3.7059 -20.6223 -19.6040

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