GENERAL INFO

Title: 000297428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO4S
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: -1374.54546607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4493 5.1810 1.2955 5.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2497 -140.4677 -144.8053 15.5701 -14.2556 2.5574

JOB |

Energies

Energy Value Units
SCF Done: -1374.54544241 Eh
Zero-point correction 0.344044 Eh
Thermal correction to Energy 0.366122 Eh
Thermal correction to Enthalpy 0.367066 Eh
Thermal correction to Gibbs Free Energy 0.291109 Eh
Sum of electronic and zero-point Energies -1374.201398 Eh
Sum of electronic and thermal Energies -1374.179321 Eh
Sum of electronic and thermal Enthalpies -1374.178377 Eh
Sum of electronic and thermal Free Energies -1374.254333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 -4.1491 -3.3828 5.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4356 -146.1416 -144.2950 -16.5914 4.1493 3.7597

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