GENERAL INFO

Title: 000237368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O4S2
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: -1791.81649888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0018 8.0696 8.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2852 -167.6005 -154.8857 0.2551 -0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1791.81649921 Eh
Zero-point correction 0.387361 Eh
Thermal correction to Energy 0.415937 Eh
Thermal correction to Enthalpy 0.416881 Eh
Thermal correction to Gibbs Free Energy 0.323296 Eh
Sum of electronic and zero-point Energies -1791.429138 Eh
Sum of electronic and thermal Energies -1791.400562 Eh
Sum of electronic and thermal Enthalpies -1791.399618 Eh
Sum of electronic and thermal Free Energies -1791.493203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0074 8.0696 8.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2839 -167.6018 -157.1769 0.0996 -0.0013 0.0131

Report data Creative Commons License
This HTML file Creative Commons License