GENERAL INFO

Title: 000189810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -1674.60550279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2581 -2.0532 -0.8572 5.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9611 -168.0420 -183.7270 7.8367 13.7670 3.6103

JOB |

Energies

Energy Value Units
SCF Done: -1674.60543568 Eh
Zero-point correction 0.398538 Eh
Thermal correction to Energy 0.426874 Eh
Thermal correction to Enthalpy 0.427818 Eh
Thermal correction to Gibbs Free Energy 0.335428 Eh
Sum of electronic and zero-point Energies -1674.206898 Eh
Sum of electronic and thermal Energies -1674.178562 Eh
Sum of electronic and thermal Enthalpies -1674.177617 Eh
Sum of electronic and thermal Free Energies -1674.270007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2613 2.0933 -0.7382 5.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6226 -167.2941 -184.3452 8.7644 -12.2691 -2.3931

Report data Creative Commons License
This HTML file Creative Commons License