GENERAL INFO

Title: 000215367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3S2
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: -1620.16521017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 -0.2074 2.3598 3.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6797 -123.6899 -138.1551 8.3352 -6.2208 -5.8748

JOB |

Energies

Energy Value Units
SCF Done: -1620.16511354 Eh
Zero-point correction 0.309182 Eh
Thermal correction to Energy 0.330689 Eh
Thermal correction to Enthalpy 0.331633 Eh
Thermal correction to Gibbs Free Energy 0.257437 Eh
Sum of electronic and zero-point Energies -1619.855931 Eh
Sum of electronic and thermal Energies -1619.834425 Eh
Sum of electronic and thermal Enthalpies -1619.833481 Eh
Sum of electronic and thermal Free Energies -1619.907677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8871 -0.3552 2.3635 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7522 -127.3692 -133.8972 5.5584 8.2584 9.7472

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