GENERAL INFO

Title: 000027669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18383
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: -876.899020422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5236 -0.8851 0.7367 1.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2380 -76.7017 -81.8366 -1.0087 4.1310 -3.8499

JOB |

Energies

Energy Value Units
SCF Done: -876.899023142 Eh
Zero-point correction 0.180055 Eh
Thermal correction to Energy 0.192349 Eh
Thermal correction to Enthalpy 0.193293 Eh
Thermal correction to Gibbs Free Energy 0.139542 Eh
Sum of electronic and zero-point Energies -876.718968 Eh
Sum of electronic and thermal Energies -876.706674 Eh
Sum of electronic and thermal Enthalpies -876.705730 Eh
Sum of electronic and thermal Free Energies -876.759481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4913 1.0517 0.5641 1.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9555 -78.1483 -80.4508 3.9195 0.4060 4.6342

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