GENERAL INFO

Title: 000285624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O3S
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: -1239.34509458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6980 -3.0720 3.6153 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5370 -106.5865 -124.8532 11.0916 8.9244 -25.5306

JOB |

Energies

Energy Value Units
SCF Done: -1239.34510856 Eh
Zero-point correction 0.315279 Eh
Thermal correction to Energy 0.336966 Eh
Thermal correction to Enthalpy 0.337910 Eh
Thermal correction to Gibbs Free Energy 0.262468 Eh
Sum of electronic and zero-point Energies -1239.029830 Eh
Sum of electronic and thermal Energies -1239.008142 Eh
Sum of electronic and thermal Enthalpies -1239.007198 Eh
Sum of electronic and thermal Free Energies -1239.082640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5265 6.3118 2.1101 6.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7612 -101.6135 -140.3298 -16.8128 -16.2049 -2.1328

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