GENERAL INFO

Title: 000242307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O4S
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: -1389.31368838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8219 1.0716 -2.0810 5.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1633 -132.8944 -147.0304 -9.1525 -15.2759 1.9522

JOB |

Energies

Energy Value Units
SCF Done: -1389.31337420 Eh
Zero-point correction 0.308880 Eh
Thermal correction to Energy 0.329772 Eh
Thermal correction to Enthalpy 0.330716 Eh
Thermal correction to Gibbs Free Energy 0.256479 Eh
Sum of electronic and zero-point Energies -1389.004494 Eh
Sum of electronic and thermal Energies -1388.983603 Eh
Sum of electronic and thermal Enthalpies -1388.982658 Eh
Sum of electronic and thermal Free Energies -1389.056895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7825 1.1545 -2.1284 5.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8783 -141.5468 -139.9904 -18.0832 -0.5290 7.0444

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