GENERAL INFO

Title: 000214604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2OS
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: -1049.88731874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1381 -1.3132 -1.8638 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6685 -103.0934 -107.0134 -9.2785 -3.4544 -2.9946

JOB |

Energies

Energy Value Units
SCF Done: -1049.88727125 Eh
Zero-point correction 0.282851 Eh
Thermal correction to Energy 0.298615 Eh
Thermal correction to Enthalpy 0.299559 Eh
Thermal correction to Gibbs Free Energy 0.236598 Eh
Sum of electronic and zero-point Energies -1049.604421 Eh
Sum of electronic and thermal Energies -1049.588657 Eh
Sum of electronic and thermal Enthalpies -1049.587712 Eh
Sum of electronic and thermal Free Energies -1049.650673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 2.2596 0.3155 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0306 -108.2298 -102.1589 8.2251 -3.7216 -1.0268

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