GENERAL INFO

Title: 000113082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1656.88277830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5124 -6.2699 7.6910 13.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4091 -126.7923 -150.7870 29.9497 -32.4521 3.0153

JOB |

Energies

Energy Value Units
SCF Done: -1656.88271670 Eh
Zero-point correction 0.291430 Eh
Thermal correction to Energy 0.311872 Eh
Thermal correction to Enthalpy 0.312816 Eh
Thermal correction to Gibbs Free Energy 0.239630 Eh
Sum of electronic and zero-point Energies -1656.591287 Eh
Sum of electronic and thermal Energies -1656.570845 Eh
Sum of electronic and thermal Enthalpies -1656.569901 Eh
Sum of electronic and thermal Free Energies -1656.643086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4553 9.4061 3.3285 13.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2653 -134.7658 -139.2223 41.8763 15.2629 -4.8215

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