GENERAL INFO

Title: 000194137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 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: -1691.52759376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6790 9.0277 2.5991 9.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6145 -164.7949 -179.8649 10.9958 19.7294 -14.8414

JOB |

Energies

Energy Value Units
SCF Done: -1691.52752970 Eh
Zero-point correction 0.393065 Eh
Thermal correction to Energy 0.421013 Eh
Thermal correction to Enthalpy 0.421957 Eh
Thermal correction to Gibbs Free Energy 0.330373 Eh
Sum of electronic and zero-point Energies -1691.134465 Eh
Sum of electronic and thermal Energies -1691.106517 Eh
Sum of electronic and thermal Enthalpies -1691.105573 Eh
Sum of electronic and thermal Free Energies -1691.197157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8167 9.4047 1.9167 9.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7353 -169.1505 -177.1730 12.3734 17.4351 -17.0477

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