GENERAL INFO

Title: 000266544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O4S
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: -1669.53646614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 1.7684 -4.3626 4.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1961 -164.7610 -170.5532 13.7782 18.1172 0.8046

JOB |

Energies

Energy Value Units
SCF Done: -1669.53639847 Eh
Zero-point correction 0.378788 Eh
Thermal correction to Energy 0.405099 Eh
Thermal correction to Enthalpy 0.406043 Eh
Thermal correction to Gibbs Free Energy 0.318242 Eh
Sum of electronic and zero-point Energies -1669.157611 Eh
Sum of electronic and thermal Energies -1669.131300 Eh
Sum of electronic and thermal Enthalpies -1669.130356 Eh
Sum of electronic and thermal Free Energies -1669.218157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6544 3.5679 -2.9680 4.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5073 -166.9703 -168.5702 3.6968 22.3460 1.6169

Report data Creative Commons License
This HTML file Creative Commons License