GENERAL INFO

Title: 000291119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O5S
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: -1504.87848136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0963 1.3664 2.4808 4.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6025 -162.1475 -152.5768 -3.0488 7.9725 6.3585

JOB |

Energies

Energy Value Units
SCF Done: -1504.87845417 Eh
Zero-point correction 0.361671 Eh
Thermal correction to Energy 0.386246 Eh
Thermal correction to Enthalpy 0.387190 Eh
Thermal correction to Gibbs Free Energy 0.305370 Eh
Sum of electronic and zero-point Energies -1504.516783 Eh
Sum of electronic and thermal Energies -1504.492208 Eh
Sum of electronic and thermal Enthalpies -1504.491264 Eh
Sum of electronic and thermal Free Energies -1504.573084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0652 -1.1815 2.6225 4.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5209 -164.9757 -151.1106 -5.2671 -7.1309 -4.6140

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