GENERAL INFO

Title: 000112534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4 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: -1257.83898953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9407 -1.8942 -5.7245 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4625 -132.0522 -127.6837 9.8556 -0.0909 10.5001

JOB |

Energies

Energy Value Units
SCF Done: -1257.83894402 Eh
Zero-point correction 0.277405 Eh
Thermal correction to Energy 0.297098 Eh
Thermal correction to Enthalpy 0.298042 Eh
Thermal correction to Gibbs Free Energy 0.226575 Eh
Sum of electronic and zero-point Energies -1257.561539 Eh
Sum of electronic and thermal Energies -1257.541847 Eh
Sum of electronic and thermal Enthalpies -1257.540902 Eh
Sum of electronic and thermal Free Energies -1257.612369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8105 2.1393 -5.2580 6.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3256 -117.2468 -131.9599 17.9513 6.4693 -9.0675

Report data Creative Commons License
This HTML file Creative Commons License