GENERAL INFO

Title: 000039678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1488.82862340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2168 -5.0402 0.0888 5.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9408 -130.7194 -159.7399 -8.3745 5.1554 6.2435

JOB |

Energies

Energy Value Units
SCF Done: -1488.82858127 Eh
Zero-point correction 0.359824 Eh
Thermal correction to Energy 0.384877 Eh
Thermal correction to Enthalpy 0.385821 Eh
Thermal correction to Gibbs Free Energy 0.302940 Eh
Sum of electronic and zero-point Energies -1488.468757 Eh
Sum of electronic and thermal Energies -1488.443704 Eh
Sum of electronic and thermal Enthalpies -1488.442760 Eh
Sum of electronic and thermal Free Energies -1488.525641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0464 5.0428 0.1540 5.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7688 -131.3142 -160.1795 -9.1940 -4.3920 -6.2956

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