GENERAL INFO

Title: 000294595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O4S
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: -1313.34405016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4428 -0.2484 -0.2747 4.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3343 -118.3363 -125.9296 8.9100 -17.9496 0.6592

JOB |

Energies

Energy Value Units
SCF Done: -1313.34394773 Eh
Zero-point correction 0.297369 Eh
Thermal correction to Energy 0.319085 Eh
Thermal correction to Enthalpy 0.320030 Eh
Thermal correction to Gibbs Free Energy 0.242878 Eh
Sum of electronic and zero-point Energies -1313.046579 Eh
Sum of electronic and thermal Energies -1313.024862 Eh
Sum of electronic and thermal Enthalpies -1313.023918 Eh
Sum of electronic and thermal Free Energies -1313.101070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4542 -0.0698 0.1730 4.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9469 -117.8223 -126.7425 -8.4060 -18.7362 -0.7647

Report data Creative Commons License
This HTML file Creative Commons License