GENERAL INFO

Title: 000210644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127012
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: -1089.15108455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3654 -3.9554 -0.7729 5.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2255 -106.5159 -113.5757 -1.9631 1.1348 -3.4942

JOB |

Energies

Energy Value Units
SCF Done: -1089.15099311 Eh
Zero-point correction 0.311472 Eh
Thermal correction to Energy 0.328049 Eh
Thermal correction to Enthalpy 0.328993 Eh
Thermal correction to Gibbs Free Energy 0.268755 Eh
Sum of electronic and zero-point Energies -1088.839522 Eh
Sum of electronic and thermal Energies -1088.822944 Eh
Sum of electronic and thermal Enthalpies -1088.822000 Eh
Sum of electronic and thermal Free Energies -1088.882238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0362 -4.2060 0.8108 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1647 -107.1200 -113.6248 1.9606 1.4290 3.5245

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