GENERAL INFO

Title: 000031390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20246
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: -1121.31688199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2042 8.6906 -1.8160 9.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9195 -116.7056 -100.8948 -8.6716 4.3996 5.7727

JOB |

Energies

Energy Value Units
SCF Done: -1121.31690768 Eh
Zero-point correction 0.217095 Eh
Thermal correction to Energy 0.233216 Eh
Thermal correction to Enthalpy 0.234160 Eh
Thermal correction to Gibbs Free Energy 0.172024 Eh
Sum of electronic and zero-point Energies -1121.099812 Eh
Sum of electronic and thermal Energies -1121.083692 Eh
Sum of electronic and thermal Enthalpies -1121.082747 Eh
Sum of electronic and thermal Free Energies -1121.144884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5244 -8.5195 -1.8552 9.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5245 -114.6526 -100.9904 -7.9625 -4.1676 -5.7156

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