GENERAL INFO

Title: 000135807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -1503.70094628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -5.0454 5.1869 7.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4931 -129.7970 -152.0959 -0.4976 2.3309 1.1316

JOB |

Energies

Energy Value Units
SCF Done: -1503.70095233 Eh
Zero-point correction 0.326238 Eh
Thermal correction to Energy 0.352091 Eh
Thermal correction to Enthalpy 0.353035 Eh
Thermal correction to Gibbs Free Energy 0.268049 Eh
Sum of electronic and zero-point Energies -1503.374714 Eh
Sum of electronic and thermal Energies -1503.348862 Eh
Sum of electronic and thermal Enthalpies -1503.347918 Eh
Sum of electronic and thermal Free Energies -1503.432903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6593 1.6763 2.3762 7.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7479 -153.2996 -146.1470 0.4005 7.8787 -2.1249

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