GENERAL INFO

Title: 000106015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 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: -2027.18612660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4043 -0.5575 -3.8413 12.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7409 -165.0024 -184.4444 1.8472 14.2174 3.0491

JOB |

Energies

Energy Value Units
SCF Done: -2027.18612041 Eh
Zero-point correction 0.268394 Eh
Thermal correction to Energy 0.294966 Eh
Thermal correction to Enthalpy 0.295910 Eh
Thermal correction to Gibbs Free Energy 0.208772 Eh
Sum of electronic and zero-point Energies -2026.917726 Eh
Sum of electronic and thermal Energies -2026.891155 Eh
Sum of electronic and thermal Enthalpies -2026.890210 Eh
Sum of electronic and thermal Free Energies -2026.977349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4299 -2.6712 2.6986 12.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8922 -167.1985 -181.2350 -5.6671 11.5135 6.5885

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