GENERAL INFO

Title: 000005505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1200.06465443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3870 -5.4354 1.4804 6.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1674 -125.6587 -115.0970 -19.3426 -7.0156 3.0738

JOB |

Energies

Energy Value Units
SCF Done: -1200.06459997 Eh
Zero-point correction 0.285587 Eh
Thermal correction to Energy 0.304584 Eh
Thermal correction to Enthalpy 0.305528 Eh
Thermal correction to Gibbs Free Energy 0.236890 Eh
Sum of electronic and zero-point Energies -1199.779013 Eh
Sum of electronic and thermal Energies -1199.760016 Eh
Sum of electronic and thermal Enthalpies -1199.759072 Eh
Sum of electronic and thermal Free Energies -1199.827710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6993 5.0723 2.1007 6.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9633 -122.2735 -116.8254 -21.6994 2.9605 -4.1965

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