GENERAL INFO

Title: 000081282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 O 7 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: -1970.95876278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7179 1.2458 -2.3169 6.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9193 -186.6792 -166.0592 19.9267 -1.7528 -3.8399

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Energies

Energy Value Units
SCF Done: -1970.95880621 Eh
Zero-point correction 0.244258 Eh
Thermal correction to Energy 0.269362 Eh
Thermal correction to Enthalpy 0.270306 Eh
Thermal correction to Gibbs Free Energy 0.188652 Eh
Sum of electronic and zero-point Energies -1970.714548 Eh
Sum of electronic and thermal Energies -1970.689444 Eh
Sum of electronic and thermal Enthalpies -1970.688500 Eh
Sum of electronic and thermal Free Energies -1970.770154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7579 -1.3365 2.1636 6.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6369 -157.3197 -166.6527 -40.0543 -0.0291 5.3039

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