GENERAL INFO

Title: 000044966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 5 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: -1427.71119858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3514 5.1958 -2.2601 5.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0331 -125.3732 -144.3958 -19.9817 -6.9557 6.0144

JOB |

Energies

Energy Value Units
SCF Done: -1427.71116753 Eh
Zero-point correction 0.328564 Eh
Thermal correction to Energy 0.353418 Eh
Thermal correction to Enthalpy 0.354362 Eh
Thermal correction to Gibbs Free Energy 0.266348 Eh
Sum of electronic and zero-point Energies -1427.382604 Eh
Sum of electronic and thermal Energies -1427.357749 Eh
Sum of electronic and thermal Enthalpies -1427.356805 Eh
Sum of electronic and thermal Free Energies -1427.444819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5881 5.5491 1.0459 5.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7270 -128.8165 -140.4409 19.1925 -11.4042 -8.9365

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