GENERAL INFO

Title: 000125050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 2 S 1
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: -1311.66954607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7249 0.8941 -2.4783 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7313 -132.9529 -127.6766 -5.3584 2.8440 5.3833

JOB |

Energies

Energy Value Units
SCF Done: -1311.66937705 Eh
Zero-point correction 0.328542 Eh
Thermal correction to Energy 0.350556 Eh
Thermal correction to Enthalpy 0.351500 Eh
Thermal correction to Gibbs Free Energy 0.274685 Eh
Sum of electronic and zero-point Energies -1311.340835 Eh
Sum of electronic and thermal Energies -1311.318821 Eh
Sum of electronic and thermal Enthalpies -1311.317877 Eh
Sum of electronic and thermal Free Energies -1311.394692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6895 1.7104 2.0339 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9868 -134.7432 -125.4164 7.5830 1.2982 -3.4838

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