GENERAL INFO

Title: 000038736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24719
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: -836.413007147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0096 -1.4972 -0.0001 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4398 -69.4615 -74.5436 4.9791 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -836.413010647 Eh
Zero-point correction 0.131481 Eh
Thermal correction to Energy 0.140932 Eh
Thermal correction to Enthalpy 0.141876 Eh
Thermal correction to Gibbs Free Energy 0.096563 Eh
Sum of electronic and zero-point Energies -836.281530 Eh
Sum of electronic and thermal Energies -836.272079 Eh
Sum of electronic and thermal Enthalpies -836.271135 Eh
Sum of electronic and thermal Free Energies -836.316447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9653 -1.5261 -0.0001 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9207 -69.0090 -74.5437 4.1689 -0.0002 -0.0001

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