GENERAL INFO

Title: 000128655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 1 S 2
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: -1330.16047843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8255 -0.2984 -1.8471 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3858 -100.8520 -96.0485 -15.0187 -13.0918 -3.6413

JOB |

Energies

Energy Value Units
SCF Done: -1330.16044361 Eh
Zero-point correction 0.198631 Eh
Thermal correction to Energy 0.214007 Eh
Thermal correction to Enthalpy 0.214951 Eh
Thermal correction to Gibbs Free Energy 0.151924 Eh
Sum of electronic and zero-point Energies -1329.961813 Eh
Sum of electronic and thermal Energies -1329.946437 Eh
Sum of electronic and thermal Enthalpies -1329.945492 Eh
Sum of electronic and thermal Free Energies -1330.008519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8805 -1.6912 0.3320 5.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0233 -97.5889 -100.9851 -16.9980 9.7781 5.5376

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