GENERAL INFO

Title: 000061391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1534.32152796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9404 1.9587 2.9520 9.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1649 -141.4988 -154.6577 -1.2781 7.6560 -5.0308

JOB |

Energies

Energy Value Units
SCF Done: -1534.32151035 Eh
Zero-point correction 0.276632 Eh
Thermal correction to Energy 0.300160 Eh
Thermal correction to Enthalpy 0.301104 Eh
Thermal correction to Gibbs Free Energy 0.219745 Eh
Sum of electronic and zero-point Energies -1534.044878 Eh
Sum of electronic and thermal Energies -1534.021351 Eh
Sum of electronic and thermal Enthalpies -1534.020406 Eh
Sum of electronic and thermal Free Energies -1534.101765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0731 2.2789 2.2292 9.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9868 -144.0148 -151.4757 -1.3199 6.7155 -6.9742

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