GENERAL INFO

Title: 000060122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 4 S 1
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: -1260.33326750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 6.5283 -3.3212 7.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5465 -114.4431 -132.8256 -26.8367 4.9642 -3.9865

JOB |

Energies

Energy Value Units
SCF Done: -1260.33327345 Eh
Zero-point correction 0.323459 Eh
Thermal correction to Energy 0.346544 Eh
Thermal correction to Enthalpy 0.347488 Eh
Thermal correction to Gibbs Free Energy 0.266905 Eh
Sum of electronic and zero-point Energies -1260.009814 Eh
Sum of electronic and thermal Energies -1259.986730 Eh
Sum of electronic and thermal Enthalpies -1259.985786 Eh
Sum of electronic and thermal Free Energies -1260.066369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3595 -7.2378 1.3965 7.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4387 -114.9980 -133.8964 22.9610 3.4409 2.5845

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