GENERAL INFO

Title: 000106584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -2066.44014502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1798 -4.4241 -6.5342 15.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7210 -175.2963 -189.6280 14.1981 6.3743 0.0687

JOB |

Energies

Energy Value Units
SCF Done: -2066.44008892 Eh
Zero-point correction 0.294821 Eh
Thermal correction to Energy 0.321790 Eh
Thermal correction to Enthalpy 0.322734 Eh
Thermal correction to Gibbs Free Energy 0.236838 Eh
Sum of electronic and zero-point Energies -2066.145268 Eh
Sum of electronic and thermal Energies -2066.118299 Eh
Sum of electronic and thermal Enthalpies -2066.117355 Eh
Sum of electronic and thermal Free Energies -2066.203251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3848 7.1511 2.3870 15.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8724 -177.8537 -184.9498 -12.5770 1.3873 -4.8923

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