GENERAL INFO

Title: 000198845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1386.47002553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0964 -7.3745 4.1073 11.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3644 -146.5471 -145.2325 0.2175 -24.5106 0.2147

JOB |

Energies

Energy Value Units
SCF Done: -1386.47002844 Eh
Zero-point correction 0.315658 Eh
Thermal correction to Energy 0.337845 Eh
Thermal correction to Enthalpy 0.338789 Eh
Thermal correction to Gibbs Free Energy 0.263237 Eh
Sum of electronic and zero-point Energies -1386.154371 Eh
Sum of electronic and thermal Energies -1386.132183 Eh
Sum of electronic and thermal Enthalpies -1386.131239 Eh
Sum of electronic and thermal Free Energies -1386.206791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5228 5.8980 5.4985 11.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0855 -148.9076 -143.5657 -6.9634 21.7072 -1.7513

Report data Creative Commons License
This HTML file Creative Commons License