GENERAL INFO

Title: 000223291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O3S
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: -1332.63044570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9923 -5.2072 -2.7052 6.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8975 -128.5644 -126.3444 -21.1474 4.1198 -11.1389

JOB |

Energies

Energy Value Units
SCF Done: -1332.63039063 Eh
Zero-point correction 0.337763 Eh
Thermal correction to Energy 0.359870 Eh
Thermal correction to Enthalpy 0.360814 Eh
Thermal correction to Gibbs Free Energy 0.281125 Eh
Sum of electronic and zero-point Energies -1332.292628 Eh
Sum of electronic and thermal Energies -1332.270520 Eh
Sum of electronic and thermal Enthalpies -1332.269576 Eh
Sum of electronic and thermal Free Energies -1332.349266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0068 4.4242 -3.8440 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3812 -122.6145 -132.4427 -21.4639 1.2086 9.9405

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