GENERAL INFO

Title: 000096248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -988.917865241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9059 0.0024 -1.7052 4.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6496 -99.7536 -86.2326 -0.0713 4.9142 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -988.917878227 Eh
Zero-point correction 0.167665 Eh
Thermal correction to Energy 0.180620 Eh
Thermal correction to Enthalpy 0.181564 Eh
Thermal correction to Gibbs Free Energy 0.125917 Eh
Sum of electronic and zero-point Energies -988.750213 Eh
Sum of electronic and thermal Energies -988.737258 Eh
Sum of electronic and thermal Enthalpies -988.736314 Eh
Sum of electronic and thermal Free Energies -988.791961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8614 -0.0120 1.8042 4.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1896 -99.7535 -86.6079 0.0386 -3.8681 -0.0316

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