GENERAL INFO

Title: 000141552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.045796152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8641 -0.1872 0.0008 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3325 -48.0658 -78.2977 0.5100 0.0016 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -876.045798726 Eh
Zero-point correction 0.171190 Eh
Thermal correction to Energy 0.182533 Eh
Thermal correction to Enthalpy 0.183477 Eh
Thermal correction to Gibbs Free Energy 0.133811 Eh
Sum of electronic and zero-point Energies -875.874609 Eh
Sum of electronic and thermal Energies -875.863266 Eh
Sum of electronic and thermal Enthalpies -875.862321 Eh
Sum of electronic and thermal Free Energies -875.911988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8124 -0.1279 0.0002 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5918 -48.8712 -78.2979 2.0514 0.0006 -0.0025

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