GENERAL INFO

Title: 000116328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 2 S 3
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: -2182.45733443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -11.8180 0.0065 11.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7205 -168.9175 -149.6824 -0.0190 -19.2287 0.0334

JOB |

Energies

Energy Value Units
SCF Done: -2182.45736562 Eh
Zero-point correction 0.317582 Eh
Thermal correction to Energy 0.344288 Eh
Thermal correction to Enthalpy 0.345232 Eh
Thermal correction to Gibbs Free Energy 0.255653 Eh
Sum of electronic and zero-point Energies -2182.139784 Eh
Sum of electronic and thermal Energies -2182.113078 Eh
Sum of electronic and thermal Enthalpies -2182.112134 Eh
Sum of electronic and thermal Free Energies -2182.201713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -11.8179 0.0001 11.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1865 -173.6867 -148.2162 -0.0037 -19.6998 -0.0055

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