GENERAL INFO

Title: 000218809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2OS
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: -1090.33829621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0367 -0.3271 1.8766 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9600 -110.3952 -111.4279 2.7032 15.5195 -0.5057

JOB |

Energies

Energy Value Units
SCF Done: -1090.33829920 Eh
Zero-point correction 0.328629 Eh
Thermal correction to Energy 0.348842 Eh
Thermal correction to Enthalpy 0.349786 Eh
Thermal correction to Gibbs Free Energy 0.275177 Eh
Sum of electronic and zero-point Energies -1090.009670 Eh
Sum of electronic and thermal Energies -1089.989457 Eh
Sum of electronic and thermal Enthalpies -1089.988513 Eh
Sum of electronic and thermal Free Energies -1090.063123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0442 -0.2942 1.8699 3.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1169 -110.4372 -111.3226 3.1152 13.9633 -0.6008

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