GENERAL INFO

Title: 000286907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O8S
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: -1646.91945939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4633 -2.1327 -1.2233 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8561 -156.0804 -149.8146 5.3092 -10.6755 4.7962

JOB |

Energies

Energy Value Units
SCF Done: -1646.91946857 Eh
Zero-point correction 0.225523 Eh
Thermal correction to Energy 0.249381 Eh
Thermal correction to Enthalpy 0.250325 Eh
Thermal correction to Gibbs Free Energy 0.167506 Eh
Sum of electronic and zero-point Energies -1646.693945 Eh
Sum of electronic and thermal Energies -1646.670088 Eh
Sum of electronic and thermal Enthalpies -1646.669144 Eh
Sum of electronic and thermal Free Energies -1646.751963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2803 -1.9664 -1.5212 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4938 -146.5599 -158.4434 4.6256 -9.5885 0.8652

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