GENERAL INFO

Title: 000056625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 2 S 2
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: -1762.43026162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7169 -2.8267 2.8960 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9207 -143.6219 -160.8262 20.3030 -13.2132 3.4775

JOB |

Energies

Energy Value Units
SCF Done: -1762.43023879 Eh
Zero-point correction 0.299900 Eh
Thermal correction to Energy 0.323318 Eh
Thermal correction to Enthalpy 0.324262 Eh
Thermal correction to Gibbs Free Energy 0.243349 Eh
Sum of electronic and zero-point Energies -1762.130339 Eh
Sum of electronic and thermal Energies -1762.106921 Eh
Sum of electronic and thermal Enthalpies -1762.105977 Eh
Sum of electronic and thermal Free Energies -1762.186890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 2.6939 -3.0096 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5622 -142.3890 -159.9593 -18.2092 12.6028 1.5744

Report data Creative Commons License
This HTML file Creative Commons License