GENERAL INFO

Title: 000140256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -875.664226065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2651 -1.3343 1.5471 4.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1734 -65.1763 -78.3859 -0.6227 9.5544 5.2277

JOB |

Energies

Energy Value Units
SCF Done: -875.664240973 Eh
Zero-point correction 0.158971 Eh
Thermal correction to Energy 0.170776 Eh
Thermal correction to Enthalpy 0.171720 Eh
Thermal correction to Gibbs Free Energy 0.118745 Eh
Sum of electronic and zero-point Energies -875.505270 Eh
Sum of electronic and thermal Energies -875.493465 Eh
Sum of electronic and thermal Enthalpies -875.492520 Eh
Sum of electronic and thermal Free Energies -875.545496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3795 1.3036 1.2187 4.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5112 -63.6231 -77.1839 -0.3409 -6.5168 -2.5468

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