GENERAL INFO

Title: 000140146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73922
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: -988.692349002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0670 -4.3559 0.0482 5.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3304 -101.1982 -82.2988 -0.2210 0.0603 0.2482

JOB |

Energies

Energy Value Units
SCF Done: -988.692356441 Eh
Zero-point correction 0.166340 Eh
Thermal correction to Energy 0.179171 Eh
Thermal correction to Enthalpy 0.180115 Eh
Thermal correction to Gibbs Free Energy 0.124360 Eh
Sum of electronic and zero-point Energies -988.526016 Eh
Sum of electronic and thermal Energies -988.513186 Eh
Sum of electronic and thermal Enthalpies -988.512242 Eh
Sum of electronic and thermal Free Energies -988.567997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1050 -4.3204 0.0061 5.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9678 -99.8933 -82.2959 0.3902 0.0444 0.0097

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