GENERAL INFO

Title: 000138928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -987.697693318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8127 -0.2920 0.0356 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1712 -77.2105 -91.3947 3.8514 -0.4210 -0.9092

JOB |

Energies

Energy Value Units
SCF Done: -987.697698546 Eh
Zero-point correction 0.146613 Eh
Thermal correction to Energy 0.158363 Eh
Thermal correction to Enthalpy 0.159307 Eh
Thermal correction to Gibbs Free Energy 0.107202 Eh
Sum of electronic and zero-point Energies -987.551085 Eh
Sum of electronic and thermal Energies -987.539336 Eh
Sum of electronic and thermal Enthalpies -987.538392 Eh
Sum of electronic and thermal Free Energies -987.590497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8142 0.2790 -0.0067 2.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4571 -77.2826 -91.4551 3.4758 0.0709 -0.0164

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