GENERAL INFO

Title: 000108734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 1 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: -1449.81560638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6813 -8.0631 1.4821 8.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0667 -97.3163 -144.4540 16.5698 -3.9255 5.1828

JOB |

Energies

Energy Value Units
SCF Done: -1449.81556997 Eh
Zero-point correction 0.344592 Eh
Thermal correction to Energy 0.368643 Eh
Thermal correction to Enthalpy 0.369587 Eh
Thermal correction to Gibbs Free Energy 0.285449 Eh
Sum of electronic and zero-point Energies -1449.470978 Eh
Sum of electronic and thermal Energies -1449.446927 Eh
Sum of electronic and thermal Enthalpies -1449.445982 Eh
Sum of electronic and thermal Free Energies -1449.530121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9393 8.0061 1.1349 10.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9394 -94.6517 -143.7785 11.0735 4.9742 -4.8508

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