GENERAL INFO

Title: 000154451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 4 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: -1330.39910155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5826 -3.1614 4.7021 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9186 -134.7882 -130.5033 27.0438 9.0747 -0.6010

JOB |

Energies

Energy Value Units
SCF Done: -1330.39912211 Eh
Zero-point correction 0.303680 Eh
Thermal correction to Energy 0.326634 Eh
Thermal correction to Enthalpy 0.327578 Eh
Thermal correction to Gibbs Free Energy 0.248841 Eh
Sum of electronic and zero-point Energies -1330.095442 Eh
Sum of electronic and thermal Energies -1330.072489 Eh
Sum of electronic and thermal Enthalpies -1330.071544 Eh
Sum of electronic and thermal Free Energies -1330.150281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8591 4.1616 3.7203 5.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4907 -126.3456 -129.2997 19.9715 -14.9093 -4.3266

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