GENERAL INFO

Title: 000218061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129717
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: -1008.30280832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 0.1971 -0.2201 0.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5019 -107.4762 -96.1651 5.4608 2.4589 1.6145

JOB |

Energies

Energy Value Units
SCF Done: -1008.30280762 Eh
Zero-point correction 0.213155 Eh
Thermal correction to Energy 0.225600 Eh
Thermal correction to Enthalpy 0.226544 Eh
Thermal correction to Gibbs Free Energy 0.174403 Eh
Sum of electronic and zero-point Energies -1008.089653 Eh
Sum of electronic and thermal Energies -1008.077208 Eh
Sum of electronic and thermal Enthalpies -1008.076264 Eh
Sum of electronic and thermal Free Energies -1008.128405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 -0.1950 0.2203 0.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5681 -107.5050 -96.1731 -5.4016 -2.5477 1.7727

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