GENERAL INFO

Title: 000215518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127339
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: -1089.16016452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1820 -4.3238 3.0101 5.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4635 -112.3680 -110.5627 5.0459 9.9544 4.6313

JOB |

Energies

Energy Value Units
SCF Done: -1089.16018232 Eh
Zero-point correction 0.307887 Eh
Thermal correction to Energy 0.327506 Eh
Thermal correction to Enthalpy 0.328450 Eh
Thermal correction to Gibbs Free Energy 0.254798 Eh
Sum of electronic and zero-point Energies -1088.852296 Eh
Sum of electronic and thermal Energies -1088.832676 Eh
Sum of electronic and thermal Enthalpies -1088.831732 Eh
Sum of electronic and thermal Free Energies -1088.905384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7982 4.4312 -1.3000 5.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2097 -113.2863 -110.7673 -4.1480 -9.5471 5.8401

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