GENERAL INFO

Title: 000208014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122372
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: -876.869020667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 2.2252 -1.9441 2.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8711 -74.5651 -82.3535 -8.0101 -8.7611 1.2967

JOB |

Energies

Energy Value Units
SCF Done: -876.868998249 Eh
Zero-point correction 0.182571 Eh
Thermal correction to Energy 0.193790 Eh
Thermal correction to Enthalpy 0.194734 Eh
Thermal correction to Gibbs Free Energy 0.144765 Eh
Sum of electronic and zero-point Energies -876.686428 Eh
Sum of electronic and thermal Energies -876.675208 Eh
Sum of electronic and thermal Enthalpies -876.674264 Eh
Sum of electronic and thermal Free Energies -876.724234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3235 0.2557 2.9604 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9135 -76.2785 -79.4137 12.4857 -0.8252 2.9857

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