GENERAL INFO

Title: 000130474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 4 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: -1651.20831561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5890 -1.8163 3.3555 6.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9489 -143.2539 -133.8894 -4.4077 0.6253 7.0596

JOB |

Energies

Energy Value Units
SCF Done: -1651.20832132 Eh
Zero-point correction 0.194447 Eh
Thermal correction to Energy 0.212381 Eh
Thermal correction to Enthalpy 0.213325 Eh
Thermal correction to Gibbs Free Energy 0.145967 Eh
Sum of electronic and zero-point Energies -1651.013874 Eh
Sum of electronic and thermal Energies -1650.995941 Eh
Sum of electronic and thermal Enthalpies -1650.994996 Eh
Sum of electronic and thermal Free Energies -1651.062354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5773 1.6653 -3.4521 6.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5979 -142.6164 -134.7643 3.8610 0.1348 7.6096

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