GENERAL INFO

Title: 000091418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3 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: -1583.17737368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 -2.1504 -4.8502 5.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2254 -133.8139 -123.8159 9.0466 8.1768 -4.5431

JOB |

Energies

Energy Value Units
SCF Done: -1583.17733439 Eh
Zero-point correction 0.320690 Eh
Thermal correction to Energy 0.343999 Eh
Thermal correction to Enthalpy 0.344944 Eh
Thermal correction to Gibbs Free Energy 0.262172 Eh
Sum of electronic and zero-point Energies -1582.856644 Eh
Sum of electronic and thermal Energies -1582.833335 Eh
Sum of electronic and thermal Enthalpies -1582.832391 Eh
Sum of electronic and thermal Free Energies -1582.915162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6095 5.2699 -0.5069 5.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3547 -126.2634 -127.2437 10.6728 3.7875 -6.6686

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