GENERAL INFO

Title: 000151506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -1044.01282070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2682 0.6679 4.3080 7.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3723 -89.9251 -97.4181 0.1488 -10.9524 1.7868

JOB |

Energies

Energy Value Units
SCF Done: -1044.01280476 Eh
Zero-point correction 0.183065 Eh
Thermal correction to Energy 0.197041 Eh
Thermal correction to Enthalpy 0.197986 Eh
Thermal correction to Gibbs Free Energy 0.140901 Eh
Sum of electronic and zero-point Energies -1043.829740 Eh
Sum of electronic and thermal Energies -1043.815763 Eh
Sum of electronic and thermal Enthalpies -1043.814819 Eh
Sum of electronic and thermal Free Energies -1043.871904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2904 -0.0408 4.3276 7.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3612 -90.7780 -95.8146 0.9546 8.9559 -2.0195

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