GENERAL INFO

Title: 000285606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO4S
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: -1221.06262019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5650 -1.8904 2.2434 3.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1218 -117.1561 -109.4192 -7.5097 9.0535 8.2461

JOB |

Energies

Energy Value Units
SCF Done: -1221.06264976 Eh
Zero-point correction 0.294218 Eh
Thermal correction to Energy 0.315073 Eh
Thermal correction to Enthalpy 0.316017 Eh
Thermal correction to Gibbs Free Energy 0.241969 Eh
Sum of electronic and zero-point Energies -1220.768432 Eh
Sum of electronic and thermal Energies -1220.747577 Eh
Sum of electronic and thermal Enthalpies -1220.746633 Eh
Sum of electronic and thermal Free Energies -1220.820681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6692 2.0004 2.0146 3.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7204 -117.8718 -107.5627 -7.4706 -6.5110 -7.2677

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