GENERAL INFO

Title: 000195199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1547.77000784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0375 -1.2006 0.0738 3.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4753 -165.8222 -173.7454 16.4003 24.8087 -4.9759

JOB |

Energies

Energy Value Units
SCF Done: -1547.77006027 Eh
Zero-point correction 0.443040 Eh
Thermal correction to Energy 0.472438 Eh
Thermal correction to Enthalpy 0.473383 Eh
Thermal correction to Gibbs Free Energy 0.379335 Eh
Sum of electronic and zero-point Energies -1547.327021 Eh
Sum of electronic and thermal Energies -1547.297622 Eh
Sum of electronic and thermal Enthalpies -1547.296678 Eh
Sum of electronic and thermal Free Energies -1547.390725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9483 1.4053 -0.0690 3.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8203 -166.9848 -172.9368 -13.6758 -26.1766 -5.6711

Report data Creative Commons License
This HTML file Creative Commons License