GENERAL INFO

Title: 000084396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 1 S 1
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: -970.227157973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5952 -2.7351 0.0829 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3694 -85.6821 -94.6197 4.3423 -0.9746 -0.1239

JOB |

Energies

Energy Value Units
SCF Done: -970.227172994 Eh
Zero-point correction 0.203620 Eh
Thermal correction to Energy 0.217475 Eh
Thermal correction to Enthalpy 0.218420 Eh
Thermal correction to Gibbs Free Energy 0.162750 Eh
Sum of electronic and zero-point Energies -970.023553 Eh
Sum of electronic and thermal Energies -970.009698 Eh
Sum of electronic and thermal Enthalpies -970.008753 Eh
Sum of electronic and thermal Free Energies -970.064423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -2.7213 0.0016 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2429 -87.0176 -94.6430 -3.4500 0.0044 0.0027

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