GENERAL INFO

Title: 000084117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2003.25965844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 0.0015 0.1673 0.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
65.0687 -118.3661 -159.1460 -36.2327 10.8470 21.4190

JOB |

Energies

Energy Value Units
SCF Done: -2003.25952776 Eh
Zero-point correction 0.225897 Eh
Thermal correction to Energy 0.252007 Eh
Thermal correction to Enthalpy 0.252951 Eh
Thermal correction to Gibbs Free Energy 0.167231 Eh
Sum of electronic and zero-point Energies -2003.033630 Eh
Sum of electronic and thermal Energies -2003.007521 Eh
Sum of electronic and thermal Enthalpies -2003.006577 Eh
Sum of electronic and thermal Free Energies -2003.092297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.0005 0.0074 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
47.1990 -99.5972 -160.0667 -65.4014 10.7596 19.9520

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