GENERAL INFO

Title: 000141551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -875.657690274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2358 2.7160 0.0012 8.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3338 -70.1595 -80.5856 -10.0753 0.0023 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -875.657693201 Eh
Zero-point correction 0.158838 Eh
Thermal correction to Energy 0.169757 Eh
Thermal correction to Enthalpy 0.170701 Eh
Thermal correction to Gibbs Free Energy 0.121861 Eh
Sum of electronic and zero-point Energies -875.498855 Eh
Sum of electronic and thermal Energies -875.487936 Eh
Sum of electronic and thermal Enthalpies -875.486992 Eh
Sum of electronic and thermal Free Energies -875.535832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6715 -0.1145 0.0012 8.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9393 -65.3906 -80.5863 -2.4124 -0.0003 -0.0037

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