GENERAL INFO

Title: 000275639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O4S
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: -1429.89479364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4353 -0.4810 1.3133 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2056 -149.6199 -127.8643 -11.6550 9.0607 6.5397

JOB |

Energies

Energy Value Units
SCF Done: -1429.89486844 Eh
Zero-point correction 0.355503 Eh
Thermal correction to Energy 0.381564 Eh
Thermal correction to Enthalpy 0.382508 Eh
Thermal correction to Gibbs Free Energy 0.296135 Eh
Sum of electronic and zero-point Energies -1429.539366 Eh
Sum of electronic and thermal Energies -1429.513305 Eh
Sum of electronic and thermal Enthalpies -1429.512360 Eh
Sum of electronic and thermal Free Energies -1429.598733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5411 0.8936 -0.7943 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3965 -153.1645 -123.5331 11.3847 -4.8430 1.1721

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