GENERAL INFO

Title: 000295278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185570
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: -1049.94491085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9691 -2.9502 2.7274 5.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4139 -106.8500 -97.3388 -7.2060 -10.4571 -0.6124

JOB |

Energies

Energy Value Units
SCF Done: -1049.94486684 Eh
Zero-point correction 0.280876 Eh
Thermal correction to Energy 0.298251 Eh
Thermal correction to Enthalpy 0.299195 Eh
Thermal correction to Gibbs Free Energy 0.232963 Eh
Sum of electronic and zero-point Energies -1049.663991 Eh
Sum of electronic and thermal Energies -1049.646616 Eh
Sum of electronic and thermal Enthalpies -1049.645671 Eh
Sum of electronic and thermal Free Energies -1049.711904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 2.4984 3.1514 5.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7387 -107.0516 -97.5248 -8.3188 9.8855 -1.2964

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