GENERAL INFO

Title: 000049278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1201.45271186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8546 -1.3908 -0.3409 1.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5085 -114.6751 -122.2343 -0.4622 -7.9551 -1.3222

JOB |

Energies

Energy Value Units
SCF Done: -1201.45268485 Eh
Zero-point correction 0.310521 Eh
Thermal correction to Energy 0.330564 Eh
Thermal correction to Enthalpy 0.331508 Eh
Thermal correction to Gibbs Free Energy 0.260793 Eh
Sum of electronic and zero-point Energies -1201.142164 Eh
Sum of electronic and thermal Energies -1201.122121 Eh
Sum of electronic and thermal Enthalpies -1201.121177 Eh
Sum of electronic and thermal Free Energies -1201.191892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2580 1.0944 0.0145 1.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1314 -116.7531 -121.4471 -2.4072 6.2585 5.1662

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