GENERAL INFO

Title: 000224862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2OS
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: -1008.25329873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1099 -0.1952 -0.4103 5.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8681 -83.3615 -97.4663 -0.1290 -0.6238 -2.2115

JOB |

Energies

Energy Value Units
SCF Done: -1008.25329512 Eh
Zero-point correction 0.211608 Eh
Thermal correction to Energy 0.225219 Eh
Thermal correction to Enthalpy 0.226164 Eh
Thermal correction to Gibbs Free Energy 0.168946 Eh
Sum of electronic and zero-point Energies -1008.041687 Eh
Sum of electronic and thermal Energies -1008.028076 Eh
Sum of electronic and thermal Enthalpies -1008.027132 Eh
Sum of electronic and thermal Free Energies -1008.084349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1244 -0.0742 0.2067 5.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0359 -83.0400 -97.9128 0.5480 -2.5482 -0.4180

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