GENERAL INFO

Title: 000153788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -1557.71334464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3036 0.1979 0.5310 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2443 -147.4473 -168.4336 4.3860 4.1019 3.9714

JOB |

Energies

Energy Value Units
SCF Done: -1557.71333449 Eh
Zero-point correction 0.321866 Eh
Thermal correction to Energy 0.345900 Eh
Thermal correction to Enthalpy 0.346845 Eh
Thermal correction to Gibbs Free Energy 0.264782 Eh
Sum of electronic and zero-point Energies -1557.391469 Eh
Sum of electronic and thermal Energies -1557.367434 Eh
Sum of electronic and thermal Enthalpies -1557.366490 Eh
Sum of electronic and thermal Free Energies -1557.448552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2285 0.5336 -0.6146 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6104 -149.0929 -168.6880 -5.8160 4.2582 -3.4076

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