GENERAL INFO

Title: 000210813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3OS
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: -1180.15545969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0480 1.3825 4.5419 5.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1440 -119.3653 -113.1082 7.3802 13.6336 -0.7554

JOB |

Energies

Energy Value Units
SCF Done: -1180.15540446 Eh
Zero-point correction 0.284330 Eh
Thermal correction to Energy 0.303919 Eh
Thermal correction to Enthalpy 0.304863 Eh
Thermal correction to Gibbs Free Energy 0.235791 Eh
Sum of electronic and zero-point Energies -1179.871075 Eh
Sum of electronic and thermal Energies -1179.851486 Eh
Sum of electronic and thermal Enthalpies -1179.850541 Eh
Sum of electronic and thermal Free Energies -1179.919614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2274 -4.3484 -1.6924 5.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7042 -114.8738 -119.9770 11.2642 7.3668 -1.1935

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