GENERAL INFO

Title: 000142618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 2 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: -912.774198843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 -0.4955 -0.0495 0.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8967 -74.4733 -78.9614 5.8485 1.4291 0.8197

JOB |

Energies

Energy Value Units
SCF Done: -912.774220075 Eh
Zero-point correction 0.154936 Eh
Thermal correction to Energy 0.167605 Eh
Thermal correction to Enthalpy 0.168549 Eh
Thermal correction to Gibbs Free Energy 0.113799 Eh
Sum of electronic and zero-point Energies -912.619284 Eh
Sum of electronic and thermal Energies -912.606615 Eh
Sum of electronic and thermal Enthalpies -912.605671 Eh
Sum of electronic and thermal Free Energies -912.660421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1289 -0.4926 0.0044 0.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8896 -68.4926 -79.1453 -6.2224 -0.0038 0.0002

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