GENERAL INFO

Title: 000187626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -1450.55077129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2095 3.3963 -2.2669 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9026 -149.4360 -149.2117 -10.9944 12.4479 10.4247

JOB |

Energies

Energy Value Units
SCF Done: -1450.55072182 Eh
Zero-point correction 0.352669 Eh
Thermal correction to Energy 0.376691 Eh
Thermal correction to Enthalpy 0.377635 Eh
Thermal correction to Gibbs Free Energy 0.298269 Eh
Sum of electronic and zero-point Energies -1450.198053 Eh
Sum of electronic and thermal Energies -1450.174031 Eh
Sum of electronic and thermal Enthalpies -1450.173087 Eh
Sum of electronic and thermal Free Energies -1450.252452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 0.8492 -3.9961 4.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2247 -138.7883 -157.2216 -0.5588 18.3267 -2.0434

Report data Creative Commons License
This HTML file Creative Commons License