GENERAL INFO

Title: 000021396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14352
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: -836.459794221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3484 0.4216 -1.0071 3.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0912 -65.3155 -73.9242 5.5990 2.2192 1.4552

JOB |

Energies

Energy Value Units
SCF Done: -836.459785363 Eh
Zero-point correction 0.133528 Eh
Thermal correction to Energy 0.142399 Eh
Thermal correction to Enthalpy 0.143343 Eh
Thermal correction to Gibbs Free Energy 0.099226 Eh
Sum of electronic and zero-point Energies -836.326258 Eh
Sum of electronic and thermal Energies -836.317387 Eh
Sum of electronic and thermal Enthalpies -836.316442 Eh
Sum of electronic and thermal Free Energies -836.360560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3635 -0.2944 1.0017 3.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5144 -65.9301 -73.7653 -6.7175 -2.3369 1.4742

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