GENERAL INFO

Title: 000055523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4 S 2
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: -1656.07526925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6469 -1.0584 -1.8108 4.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7228 -126.2850 -136.7211 9.0169 -11.5751 8.6763

JOB |

Energies

Energy Value Units
SCF Done: -1656.07526158 Eh
Zero-point correction 0.281251 Eh
Thermal correction to Energy 0.303543 Eh
Thermal correction to Enthalpy 0.304487 Eh
Thermal correction to Gibbs Free Energy 0.228101 Eh
Sum of electronic and zero-point Energies -1655.794010 Eh
Sum of electronic and thermal Energies -1655.771719 Eh
Sum of electronic and thermal Enthalpies -1655.770774 Eh
Sum of electronic and thermal Free Energies -1655.847160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7580 1.3280 1.3473 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9150 -124.8798 -135.2430 -8.8201 12.9159 6.2497

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