GENERAL INFO

Title: 000188350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 3 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: -1308.39562454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3538 -2.7446 1.2316 3.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9528 -128.5209 -128.2931 10.5300 -1.8973 2.4425

JOB |

Energies

Energy Value Units
SCF Done: -1308.39563932 Eh
Zero-point correction 0.279820 Eh
Thermal correction to Energy 0.298696 Eh
Thermal correction to Enthalpy 0.299640 Eh
Thermal correction to Gibbs Free Energy 0.230442 Eh
Sum of electronic and zero-point Energies -1308.115820 Eh
Sum of electronic and thermal Energies -1308.096943 Eh
Sum of electronic and thermal Enthalpies -1308.095999 Eh
Sum of electronic and thermal Free Energies -1308.165198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8545 -3.2877 0.5846 3.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5579 -126.4469 -127.4639 15.6688 0.6143 3.2466

Report data Creative Commons License
This HTML file Creative Commons License