GENERAL INFO

Title: 000132055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 7 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: -1839.59841631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4640 -2.5429 2.3634 4.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7401 -142.3704 -149.0880 -5.9536 3.1981 -1.6974

JOB |

Energies

Energy Value Units
SCF Done: -1839.59843149 Eh
Zero-point correction 0.217696 Eh
Thermal correction to Energy 0.240540 Eh
Thermal correction to Enthalpy 0.241484 Eh
Thermal correction to Gibbs Free Energy 0.164649 Eh
Sum of electronic and zero-point Energies -1839.380736 Eh
Sum of electronic and thermal Energies -1839.357892 Eh
Sum of electronic and thermal Enthalpies -1839.356948 Eh
Sum of electronic and thermal Free Energies -1839.433783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7575 -2.1812 2.4007 4.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7542 -141.4920 -149.1021 -5.3943 3.0651 -2.0274

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