GENERAL INFO

Title: 000145289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1121.45071117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0999 -4.9174 2.2931 10.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7573 -105.0841 -110.9393 -18.1454 8.2507 -1.4764

JOB |

Energies

Energy Value Units
SCF Done: -1121.45071104 Eh
Zero-point correction 0.216991 Eh
Thermal correction to Energy 0.233694 Eh
Thermal correction to Enthalpy 0.234639 Eh
Thermal correction to Gibbs Free Energy 0.171447 Eh
Sum of electronic and zero-point Energies -1121.233720 Eh
Sum of electronic and thermal Energies -1121.217017 Eh
Sum of electronic and thermal Enthalpies -1121.216072 Eh
Sum of electronic and thermal Free Energies -1121.279264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8993 -5.7500 0.0132 10.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4202 -107.4547 -111.0755 -19.7918 0.0514 -0.0832

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