GENERAL INFO

Title: 000210377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1658.31302904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9579 0.1761 0.1417 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1142 -137.6965 -133.3292 -13.2551 -9.9565 2.0708

JOB |

Energies

Energy Value Units
SCF Done: -1658.31301066 Eh
Zero-point correction 0.323834 Eh
Thermal correction to Energy 0.348605 Eh
Thermal correction to Enthalpy 0.349549 Eh
Thermal correction to Gibbs Free Energy 0.262200 Eh
Sum of electronic and zero-point Energies -1657.989176 Eh
Sum of electronic and thermal Energies -1657.964406 Eh
Sum of electronic and thermal Enthalpies -1657.963462 Eh
Sum of electronic and thermal Free Energies -1658.050811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9565 -0.2359 0.0739 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5020 -138.3998 -132.6607 -12.9079 10.0043 -1.8324

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