GENERAL INFO

Title: 000198579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119319
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: -988.804371938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7734 -0.1656 0.2782 2.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7593 -79.0013 -89.0091 -9.0522 3.4160 1.2121

JOB |

Energies

Energy Value Units
SCF Done: -988.804387959 Eh
Zero-point correction 0.168462 Eh
Thermal correction to Energy 0.180712 Eh
Thermal correction to Enthalpy 0.181656 Eh
Thermal correction to Gibbs Free Energy 0.128269 Eh
Sum of electronic and zero-point Energies -988.635926 Eh
Sum of electronic and thermal Energies -988.623676 Eh
Sum of electronic and thermal Enthalpies -988.622732 Eh
Sum of electronic and thermal Free Energies -988.676119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7678 0.0309 0.3686 2.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0138 -79.6661 -88.9094 -10.4886 -3.3903 -0.3479

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