GENERAL INFO

Title: 000039106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 3 S 1
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: -1238.25926774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 -2.1954 -2.0635 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3196 -85.4221 -115.7785 8.0952 -6.4817 3.3540

JOB |

Energies

Energy Value Units
SCF Done: -1238.25932395 Eh
Zero-point correction 0.292935 Eh
Thermal correction to Energy 0.314460 Eh
Thermal correction to Enthalpy 0.315404 Eh
Thermal correction to Gibbs Free Energy 0.238060 Eh
Sum of electronic and zero-point Energies -1237.966389 Eh
Sum of electronic and thermal Energies -1237.944864 Eh
Sum of electronic and thermal Enthalpies -1237.943919 Eh
Sum of electronic and thermal Free Energies -1238.021264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 2.0060 2.2973 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1712 -95.2144 -115.2198 -17.5669 3.0260 7.8714

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