GENERAL INFO

Title: 000290230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182772
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: -1008.27898980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8403 0.6277 0.0074 1.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1118 -114.3310 -95.7881 11.8799 -0.2023 0.3143

JOB |

Energies

Energy Value Units
SCF Done: -1008.27898513 Eh
Zero-point correction 0.208988 Eh
Thermal correction to Energy 0.222838 Eh
Thermal correction to Enthalpy 0.223782 Eh
Thermal correction to Gibbs Free Energy 0.167940 Eh
Sum of electronic and zero-point Energies -1008.069997 Eh
Sum of electronic and thermal Energies -1008.056148 Eh
Sum of electronic and thermal Enthalpies -1008.055203 Eh
Sum of electronic and thermal Free Energies -1008.111045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8599 -0.6006 0.0100 1.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3280 -115.3051 -95.7859 10.4159 0.1391 -0.2421

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