GENERAL INFO

Title: 000218443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O3S
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: -1508.20749962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6734 -1.7897 2.8017 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5643 -145.8184 -173.0122 15.0808 2.6404 2.3917

JOB |

Energies

Energy Value Units
SCF Done: -1508.20743357 Eh
Zero-point correction 0.402345 Eh
Thermal correction to Energy 0.427299 Eh
Thermal correction to Enthalpy 0.428243 Eh
Thermal correction to Gibbs Free Energy 0.345844 Eh
Sum of electronic and zero-point Energies -1507.805089 Eh
Sum of electronic and thermal Energies -1507.780135 Eh
Sum of electronic and thermal Enthalpies -1507.779191 Eh
Sum of electronic and thermal Free Energies -1507.861589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9376 1.6782 -2.6000 4.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6562 -146.5046 -173.4232 -14.9432 2.4086 -1.1123

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