GENERAL INFO

Title: 000065713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 4 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: -1768.93764715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 5.5518 2.4127 6.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1338 -210.4841 -193.9210 4.2035 2.7079 -12.0783

JOB |

Energies

Energy Value Units
SCF Done: -1768.93747797 Eh
Zero-point correction 0.442020 Eh
Thermal correction to Energy 0.471764 Eh
Thermal correction to Enthalpy 0.472708 Eh
Thermal correction to Gibbs Free Energy 0.377544 Eh
Sum of electronic and zero-point Energies -1768.495458 Eh
Sum of electronic and thermal Energies -1768.465714 Eh
Sum of electronic and thermal Enthalpies -1768.464770 Eh
Sum of electronic and thermal Free Energies -1768.559934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8920 5.4962 2.6785 6.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7354 -207.1425 -195.9090 7.3888 1.3181 -13.0868

Report data Creative Commons License
This HTML file Creative Commons License