GENERAL INFO

Title: 000086005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4 S 2
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: -1925.90547587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0954 9.7175 -0.3880 14.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9916 -179.4469 -186.6923 -37.1988 2.8100 3.7827

JOB |

Energies

Energy Value Units
SCF Done: -1925.90547723 Eh
Zero-point correction 0.391562 Eh
Thermal correction to Energy 0.418294 Eh
Thermal correction to Enthalpy 0.419239 Eh
Thermal correction to Gibbs Free Energy 0.334248 Eh
Sum of electronic and zero-point Energies -1925.513915 Eh
Sum of electronic and thermal Energies -1925.487183 Eh
Sum of electronic and thermal Enthalpies -1925.486239 Eh
Sum of electronic and thermal Free Energies -1925.571229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8788 8.7506 0.1003 14.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7129 -175.7364 -186.3937 35.5539 -2.0127 -0.9186

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