GENERAL INFO

Title: 000234530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2OS
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: -1009.46435988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1410 -2.8549 0.0036 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1969 -98.7454 -101.2882 3.3701 0.0859 0.0361

JOB |

Energies

Energy Value Units
SCF Done: -1009.46436859 Eh
Zero-point correction 0.229840 Eh
Thermal correction to Energy 0.245930 Eh
Thermal correction to Enthalpy 0.246875 Eh
Thermal correction to Gibbs Free Energy 0.182116 Eh
Sum of electronic and zero-point Energies -1009.234528 Eh
Sum of electronic and thermal Energies -1009.218438 Eh
Sum of electronic and thermal Enthalpies -1009.217494 Eh
Sum of electronic and thermal Free Energies -1009.282253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0883 2.8753 0.0295 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1575 -98.5361 -101.2888 3.7891 -0.0222 -0.0104

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