GENERAL INFO

Title: 000002955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2219
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: -1121.33704992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -9.2301 -0.0013 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0173 -121.3195 -97.9131 -0.0753 -0.1109 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1121.33704993 Eh
Zero-point correction 0.218093 Eh
Thermal correction to Energy 0.234376 Eh
Thermal correction to Enthalpy 0.235320 Eh
Thermal correction to Gibbs Free Energy 0.173104 Eh
Sum of electronic and zero-point Energies -1121.118957 Eh
Sum of electronic and thermal Energies -1121.102674 Eh
Sum of electronic and thermal Enthalpies -1121.101730 Eh
Sum of electronic and thermal Free Energies -1121.163946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -9.2301 -0.0014 9.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0169 -119.6866 -97.9134 0.0069 -0.0375 -0.0064

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