GENERAL INFO

Title: 000275712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S
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: -1200.04040120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0289 -2.0687 1.1165 8.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1154 -101.5715 -116.8008 -8.9049 -7.0690 4.0009

JOB |

Energies

Energy Value Units
SCF Done: -1200.04035859 Eh
Zero-point correction 0.284895 Eh
Thermal correction to Energy 0.304834 Eh
Thermal correction to Enthalpy 0.305778 Eh
Thermal correction to Gibbs Free Energy 0.234014 Eh
Sum of electronic and zero-point Energies -1199.755464 Eh
Sum of electronic and thermal Energies -1199.735525 Eh
Sum of electronic and thermal Enthalpies -1199.734580 Eh
Sum of electronic and thermal Free Energies -1199.806344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1215 -1.3089 1.5237 8.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0449 -101.8582 -116.0014 8.6225 3.2430 -6.7094

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