GENERAL INFO

Title: 000128829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 5 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: -1525.97405218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9849 -2.0473 -4.0000 4.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4684 -149.7595 -156.6581 -4.0351 0.5073 -7.3715

JOB |

Energies

Energy Value Units
SCF Done: -1525.97410442 Eh
Zero-point correction 0.359701 Eh
Thermal correction to Energy 0.385100 Eh
Thermal correction to Enthalpy 0.386045 Eh
Thermal correction to Gibbs Free Energy 0.302052 Eh
Sum of electronic and zero-point Energies -1525.614404 Eh
Sum of electronic and thermal Energies -1525.589004 Eh
Sum of electronic and thermal Enthalpies -1525.588060 Eh
Sum of electronic and thermal Free Energies -1525.672053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7278 3.2399 3.1836 4.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8854 -151.5418 -151.5596 1.7531 -7.0163 -8.6221

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