GENERAL INFO

Title: 000113163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 6 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: -2081.29518929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7456 1.0679 2.7587 11.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1859 -173.0778 -184.9161 12.4012 16.2166 -2.2856

JOB |

Energies

Energy Value Units
SCF Done: -2081.29519030 Eh
Zero-point correction 0.264449 Eh
Thermal correction to Energy 0.290710 Eh
Thermal correction to Enthalpy 0.291655 Eh
Thermal correction to Gibbs Free Energy 0.206926 Eh
Sum of electronic and zero-point Energies -2081.030742 Eh
Sum of electronic and thermal Energies -2081.004480 Eh
Sum of electronic and thermal Enthalpies -2081.003536 Eh
Sum of electronic and thermal Free Energies -2081.088265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7135 -1.1283 2.8576 11.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3660 -172.9386 -185.3815 10.6378 -14.8084 2.2558

Report data Creative Commons License
This HTML file Creative Commons License