GENERAL INFO

Title: 000208013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -876.867710531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8402 0.6133 -2.2462 2.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6197 -73.1549 -81.6931 -5.9847 -6.3864 0.9403

JOB |

Energies

Energy Value Units
SCF Done: -876.867765264 Eh
Zero-point correction 0.182832 Eh
Thermal correction to Energy 0.193963 Eh
Thermal correction to Enthalpy 0.194907 Eh
Thermal correction to Gibbs Free Energy 0.145160 Eh
Sum of electronic and zero-point Energies -876.684934 Eh
Sum of electronic and thermal Energies -876.673803 Eh
Sum of electronic and thermal Enthalpies -876.672858 Eh
Sum of electronic and thermal Free Energies -876.722606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9490 -0.2742 2.2695 2.4752

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9017 -73.2501 -80.3971 8.1789 -3.8127 1.5831

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