GENERAL INFO

Title: 000291161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O5S
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: -1388.41887136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8491 1.9687 -0.8072 7.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0118 -126.8768 -138.2671 -18.6158 3.1597 -11.4497

JOB |

Energies

Energy Value Units
SCF Done: -1388.41884219 Eh
Zero-point correction 0.299364 Eh
Thermal correction to Energy 0.323140 Eh
Thermal correction to Enthalpy 0.324085 Eh
Thermal correction to Gibbs Free Energy 0.240478 Eh
Sum of electronic and zero-point Energies -1388.119478 Eh
Sum of electronic and thermal Energies -1388.095702 Eh
Sum of electronic and thermal Enthalpies -1388.094758 Eh
Sum of electronic and thermal Free Energies -1388.178364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8182 -1.7432 -1.3846 7.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2879 -125.7300 -137.2671 -18.2394 0.6708 11.0742

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