GENERAL INFO

Title: 000071009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46596
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: -1044.02230507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2533 -0.9860 3.2251 7.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0608 -83.9105 -100.1609 -4.6752 11.4392 6.4677

JOB |

Energies

Energy Value Units
SCF Done: -1044.02230545 Eh
Zero-point correction 0.183931 Eh
Thermal correction to Energy 0.198146 Eh
Thermal correction to Enthalpy 0.199090 Eh
Thermal correction to Gibbs Free Energy 0.143476 Eh
Sum of electronic and zero-point Energies -1043.838374 Eh
Sum of electronic and thermal Energies -1043.824160 Eh
Sum of electronic and thermal Enthalpies -1043.823216 Eh
Sum of electronic and thermal Free Energies -1043.878829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3103 0.4104 3.2383 7.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1614 -82.6313 -100.9024 -3.2759 -11.3804 -4.4035

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