GENERAL INFO

Title: 000147914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3 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: -1463.05177748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9074 -0.5103 0.5586 4.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1999 -120.4915 -116.6347 4.6810 5.6716 -0.4936

JOB |

Energies

Energy Value Units
SCF Done: -1463.05178623 Eh
Zero-point correction 0.194126 Eh
Thermal correction to Energy 0.210852 Eh
Thermal correction to Enthalpy 0.211796 Eh
Thermal correction to Gibbs Free Energy 0.147585 Eh
Sum of electronic and zero-point Energies -1462.857660 Eh
Sum of electronic and thermal Energies -1462.840934 Eh
Sum of electronic and thermal Enthalpies -1462.839990 Eh
Sum of electronic and thermal Free Energies -1462.904202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9167 -0.3794 -0.5800 4.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9700 -120.3354 -116.5770 -5.9254 5.9540 0.2073

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