GENERAL INFO

Title: 000124669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1427.91326711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6852 -6.4696 2.8425 17.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.9210 -123.1754 -128.0958 -8.4948 -7.6639 7.2042

JOB |

Energies

Energy Value Units
SCF Done: -1427.91332677 Eh
Zero-point correction 0.327870 Eh
Thermal correction to Energy 0.351012 Eh
Thermal correction to Enthalpy 0.351957 Eh
Thermal correction to Gibbs Free Energy 0.272790 Eh
Sum of electronic and zero-point Energies -1427.585457 Eh
Sum of electronic and thermal Energies -1427.562314 Eh
Sum of electronic and thermal Enthalpies -1427.561370 Eh
Sum of electronic and thermal Free Energies -1427.640536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0475 -6.6531 -0.5118 17.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3477 -127.7276 -122.8538 1.5811 -10.9342 -6.5726

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