GENERAL INFO

Title: 000025800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -969.012556887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7989 -2.9811 -0.0354 5.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4941 -89.9572 -92.0917 -7.3913 -11.3150 -3.6046

JOB |

Energies

Energy Value Units
SCF Done: -969.012570793 Eh
Zero-point correction 0.179279 Eh
Thermal correction to Energy 0.193446 Eh
Thermal correction to Enthalpy 0.194390 Eh
Thermal correction to Gibbs Free Energy 0.135995 Eh
Sum of electronic and zero-point Energies -968.833292 Eh
Sum of electronic and thermal Energies -968.819125 Eh
Sum of electronic and thermal Enthalpies -968.818181 Eh
Sum of electronic and thermal Free Energies -968.876576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5080 -2.6766 -2.1045 5.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0469 -97.0651 -88.1182 12.6953 -3.7171 0.4027

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