GENERAL INFO

Title: 000286348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O2S
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: -1181.34106916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1699 1.3951 3.0362 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3043 -126.9682 -124.6821 5.0838 -8.9683 3.0004

JOB |

Energies

Energy Value Units
SCF Done: -1181.34099207 Eh
Zero-point correction 0.324775 Eh
Thermal correction to Energy 0.342963 Eh
Thermal correction to Enthalpy 0.343907 Eh
Thermal correction to Gibbs Free Energy 0.277350 Eh
Sum of electronic and zero-point Energies -1181.016217 Eh
Sum of electronic and thermal Energies -1180.998029 Eh
Sum of electronic and thermal Enthalpies -1180.997085 Eh
Sum of electronic and thermal Free Energies -1181.063642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8124 -2.7737 1.6861 3.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0978 -126.2872 -123.3093 3.0080 6.2363 -5.6863

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