GENERAL INFO

Title: 000191442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 6 S 1
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: -1458.67733135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7579 -2.7382 -0.9674 4.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3859 -134.3713 -133.8782 -23.3575 -9.9006 -3.3452

JOB |

Energies

Energy Value Units
SCF Done: -1458.67739280 Eh
Zero-point correction 0.214749 Eh
Thermal correction to Energy 0.235398 Eh
Thermal correction to Enthalpy 0.236342 Eh
Thermal correction to Gibbs Free Energy 0.161836 Eh
Sum of electronic and zero-point Energies -1458.462644 Eh
Sum of electronic and thermal Energies -1458.441995 Eh
Sum of electronic and thermal Enthalpies -1458.441050 Eh
Sum of electronic and thermal Free Energies -1458.515557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7115 -0.4876 2.9238 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0504 -131.1707 -136.3645 0.2769 -23.3963 -2.4753

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