GENERAL INFO

Title: 000112123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 1 S 3
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: -1728.14315847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3210 3.1610 -0.3708 7.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3365 -120.2721 -111.4388 -6.6384 0.7951 4.2463

JOB |

Energies

Energy Value Units
SCF Done: -1728.14319596 Eh
Zero-point correction 0.201882 Eh
Thermal correction to Energy 0.217846 Eh
Thermal correction to Enthalpy 0.218790 Eh
Thermal correction to Gibbs Free Energy 0.157398 Eh
Sum of electronic and zero-point Energies -1727.941314 Eh
Sum of electronic and thermal Energies -1727.925350 Eh
Sum of electronic and thermal Enthalpies -1727.924406 Eh
Sum of electronic and thermal Free Energies -1727.985798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4480 2.8701 0.0243 7.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0500 -118.9212 -110.8618 5.9370 0.4938 -3.3120

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