GENERAL INFO

Title: 000121883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 4 S 1
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: -1351.29150305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0424 -5.5430 2.2183 8.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7070 -124.9967 -132.0608 -1.1901 -9.0774 3.6705

JOB |

Energies

Energy Value Units
SCF Done: -1351.29148066 Eh
Zero-point correction 0.300719 Eh
Thermal correction to Energy 0.323401 Eh
Thermal correction to Enthalpy 0.324345 Eh
Thermal correction to Gibbs Free Energy 0.247308 Eh
Sum of electronic and zero-point Energies -1350.990762 Eh
Sum of electronic and thermal Energies -1350.968080 Eh
Sum of electronic and thermal Enthalpies -1350.967136 Eh
Sum of electronic and thermal Free Energies -1351.044172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1694 5.3398 -2.3625 8.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3954 -125.1651 -132.4944 3.9151 8.4512 3.5651

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