GENERAL INFO

Title: 000154232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97825
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: -969.008605928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2853 -2.6798 -2.1590 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3835 -102.8242 -89.6960 10.9784 12.0217 0.7679

JOB |

Energies

Energy Value Units
SCF Done: -969.008566475 Eh
Zero-point correction 0.180354 Eh
Thermal correction to Energy 0.194288 Eh
Thermal correction to Enthalpy 0.195232 Eh
Thermal correction to Gibbs Free Energy 0.133511 Eh
Sum of electronic and zero-point Energies -968.828212 Eh
Sum of electronic and thermal Energies -968.814279 Eh
Sum of electronic and thermal Enthalpies -968.813334 Eh
Sum of electronic and thermal Free Energies -968.875055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6181 2.8681 1.4089 4.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6118 -98.2954 -89.6952 -12.7602 -8.2130 5.4267

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