GENERAL INFO

Title: 000003076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1660.66984981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6001 1.7282 -2.0675 3.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3102 -153.4118 -192.3223 15.8611 -7.2668 -0.2350

JOB |

Energies

Energy Value Units
SCF Done: -1660.66965152 Eh
Zero-point correction 0.438742 Eh
Thermal correction to Energy 0.468243 Eh
Thermal correction to Enthalpy 0.469188 Eh
Thermal correction to Gibbs Free Energy 0.375120 Eh
Sum of electronic and zero-point Energies -1660.230909 Eh
Sum of electronic and thermal Energies -1660.201408 Eh
Sum of electronic and thermal Enthalpies -1660.200464 Eh
Sum of electronic and thermal Free Energies -1660.294532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7246 -1.2880 -2.2765 3.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2087 -157.9234 -191.3152 14.3899 10.2268 3.1024

Report data Creative Commons License
This HTML file Creative Commons License