GENERAL INFO

Title: 000265206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO4S
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: -1525.55556561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5880 1.2947 -0.8538 1.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4950 -138.6423 -148.5230 31.4288 -13.0896 -18.6325

JOB |

Energies

Energy Value Units
SCF Done: -1525.55555443 Eh
Zero-point correction 0.339601 Eh
Thermal correction to Energy 0.365556 Eh
Thermal correction to Enthalpy 0.366501 Eh
Thermal correction to Gibbs Free Energy 0.278576 Eh
Sum of electronic and zero-point Energies -1525.215953 Eh
Sum of electronic and thermal Energies -1525.189998 Eh
Sum of electronic and thermal Enthalpies -1525.189054 Eh
Sum of electronic and thermal Free Energies -1525.276979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7842 -1.4486 -0.1874 1.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8635 -130.8658 -164.4910 -30.3518 -7.0522 -1.0443

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