GENERAL INFO

Title: 000246032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O5S
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: -1388.44523375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6189 -0.2912 -2.6404 9.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6452 -115.7108 -128.3144 4.2692 12.3517 5.4016

JOB |

Energies

Energy Value Units
SCF Done: -1388.44521600 Eh
Zero-point correction 0.299015 Eh
Thermal correction to Energy 0.323000 Eh
Thermal correction to Enthalpy 0.323944 Eh
Thermal correction to Gibbs Free Energy 0.240682 Eh
Sum of electronic and zero-point Energies -1388.146201 Eh
Sum of electronic and thermal Energies -1388.122216 Eh
Sum of electronic and thermal Enthalpies -1388.121272 Eh
Sum of electronic and thermal Free Energies -1388.204534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6503 0.3156 2.5189 9.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6118 -114.8743 -128.6963 -5.4580 -11.5784 4.5961

Report data Creative Commons License
This HTML file Creative Commons License