GENERAL INFO

Title: 000048574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3 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: -1239.49093492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2966 -1.9020 2.1797 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3773 -126.5120 -129.8513 5.4408 -0.0772 -1.8941

JOB |

Energies

Energy Value Units
SCF Done: -1239.49091751 Eh
Zero-point correction 0.316390 Eh
Thermal correction to Energy 0.337820 Eh
Thermal correction to Enthalpy 0.338764 Eh
Thermal correction to Gibbs Free Energy 0.264264 Eh
Sum of electronic and zero-point Energies -1239.174528 Eh
Sum of electronic and thermal Energies -1239.153097 Eh
Sum of electronic and thermal Enthalpies -1239.152153 Eh
Sum of electronic and thermal Free Energies -1239.226654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7222 -1.4334 2.2434 3.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9423 -129.4528 -129.3963 1.9808 -1.1085 -1.3427

Report data Creative Commons License
This HTML file Creative Commons License