GENERAL INFO

Title: 000026742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -1630.55297061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5056 -0.1009 2.4823 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4901 -138.6162 -123.0343 11.1371 -4.3845 -0.7300

JOB |

Energies

Energy Value Units
SCF Done: -1630.55297131 Eh
Zero-point correction 0.203401 Eh
Thermal correction to Energy 0.220681 Eh
Thermal correction to Enthalpy 0.221625 Eh
Thermal correction to Gibbs Free Energy 0.156485 Eh
Sum of electronic and zero-point Energies -1630.349570 Eh
Sum of electronic and thermal Energies -1630.332291 Eh
Sum of electronic and thermal Enthalpies -1630.331346 Eh
Sum of electronic and thermal Free Energies -1630.396487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4954 0.2525 -2.4947 6.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4409 -138.9143 -123.2408 -10.5781 5.2142 -1.1014

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