GENERAL INFO

Title: 000195334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1235.88664715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7531 1.9573 0.2868 2.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9857 -105.0969 -118.2640 -4.6426 1.7753 3.5642

JOB |

Energies

Energy Value Units
SCF Done: -1235.88655197 Eh
Zero-point correction 0.253510 Eh
Thermal correction to Energy 0.270947 Eh
Thermal correction to Enthalpy 0.271891 Eh
Thermal correction to Gibbs Free Energy 0.205623 Eh
Sum of electronic and zero-point Energies -1235.633042 Eh
Sum of electronic and thermal Energies -1235.615605 Eh
Sum of electronic and thermal Enthalpies -1235.614661 Eh
Sum of electronic and thermal Free Energies -1235.680929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8090 -1.7370 0.8988 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8223 -108.1926 -114.7964 -4.5617 0.0693 -6.6489

Report data Creative Commons License
This HTML file Creative Commons License