GENERAL INFO

Title: 000214611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2OS
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: -1089.12679967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6581 1.0891 -2.0852 2.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1041 -110.1211 -113.3246 -6.8621 7.3828 1.8934

JOB |

Energies

Energy Value Units
SCF Done: -1089.12676972 Eh
Zero-point correction 0.311008 Eh
Thermal correction to Energy 0.328046 Eh
Thermal correction to Enthalpy 0.328990 Eh
Thermal correction to Gibbs Free Energy 0.263180 Eh
Sum of electronic and zero-point Energies -1088.815762 Eh
Sum of electronic and thermal Energies -1088.798724 Eh
Sum of electronic and thermal Enthalpies -1088.797779 Eh
Sum of electronic and thermal Free Energies -1088.863590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5740 2.3433 0.3860 2.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6625 -114.2779 -109.0989 8.7548 -2.8484 -1.3736

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