GENERAL INFO

Title: 000141418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -836.431989632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3630 -0.3161 -0.1489 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7189 -60.2087 -74.2770 -10.5655 -0.3928 -0.2346

JOB |

Energies

Energy Value Units
SCF Done: -836.431987572 Eh
Zero-point correction 0.129526 Eh
Thermal correction to Energy 0.139540 Eh
Thermal correction to Enthalpy 0.140484 Eh
Thermal correction to Gibbs Free Energy 0.092433 Eh
Sum of electronic and zero-point Energies -836.302462 Eh
Sum of electronic and thermal Energies -836.292448 Eh
Sum of electronic and thermal Enthalpies -836.291503 Eh
Sum of electronic and thermal Free Energies -836.339555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3668 0.3226 -0.0099 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3099 -60.1735 -74.2776 -10.4320 -0.0546 -0.0122

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