GENERAL INFO

Title: 000077483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 8 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: -2122.38003530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 -0.8155 -4.7498 4.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1182 -175.4283 -198.4231 12.6471 5.3696 -7.9584

JOB |

Energies

Energy Value Units
SCF Done: -2122.37995756 Eh
Zero-point correction 0.257638 Eh
Thermal correction to Energy 0.285124 Eh
Thermal correction to Enthalpy 0.286068 Eh
Thermal correction to Gibbs Free Energy 0.197955 Eh
Sum of electronic and zero-point Energies -2122.122320 Eh
Sum of electronic and thermal Energies -2122.094834 Eh
Sum of electronic and thermal Enthalpies -2122.093890 Eh
Sum of electronic and thermal Free Energies -2122.182003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0684 -4.7342 -0.8989 4.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2243 -199.1069 -174.3408 7.0686 -4.5224 -0.0511

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