GENERAL INFO

Title: 000115815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 4 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: -1459.67238718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2440 -0.8970 0.5887 3.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9902 -135.9176 -146.2401 33.6744 -19.6217 -3.2022

JOB |

Energies

Energy Value Units
SCF Done: -1459.67238316 Eh
Zero-point correction 0.293006 Eh
Thermal correction to Energy 0.315962 Eh
Thermal correction to Enthalpy 0.316906 Eh
Thermal correction to Gibbs Free Energy 0.234983 Eh
Sum of electronic and zero-point Energies -1459.379377 Eh
Sum of electronic and thermal Energies -1459.356421 Eh
Sum of electronic and thermal Enthalpies -1459.355477 Eh
Sum of electronic and thermal Free Energies -1459.437400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2319 -0.4135 -1.0239 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2000 -142.1063 -139.5768 -19.5580 -33.9037 5.6983

Report data Creative Commons License
This HTML file Creative Commons License