GENERAL INFO

Title: 000101001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 2 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1231.44624615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8947 -2.0727 -2.8863 8.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3045 -72.2918 -112.0475 2.6372 -11.3410 -0.8264

JOB |

Energies

Energy Value Units
SCF Done: -1231.44624611 Eh
Zero-point correction 0.184051 Eh
Thermal correction to Energy 0.201404 Eh
Thermal correction to Enthalpy 0.202348 Eh
Thermal correction to Gibbs Free Energy 0.138045 Eh
Sum of electronic and zero-point Energies -1231.262195 Eh
Sum of electronic and thermal Energies -1231.244842 Eh
Sum of electronic and thermal Enthalpies -1231.243898 Eh
Sum of electronic and thermal Free Energies -1231.308201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5660 1.9553 3.0078 10.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8250 -72.4764 -111.2159 -3.0623 10.6831 -1.3824

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