GENERAL INFO

Title: 000100682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1669.72447484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 4.3778 -1.0718 4.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1061 -115.9649 -133.3826 -5.6984 -2.4030 9.0656

JOB |

Energies

Energy Value Units
SCF Done: -1669.72449756 Eh
Zero-point correction 0.227317 Eh
Thermal correction to Energy 0.247250 Eh
Thermal correction to Enthalpy 0.248194 Eh
Thermal correction to Gibbs Free Energy 0.174733 Eh
Sum of electronic and zero-point Energies -1669.497181 Eh
Sum of electronic and thermal Energies -1669.477248 Eh
Sum of electronic and thermal Enthalpies -1669.476304 Eh
Sum of electronic and thermal Free Energies -1669.549764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 4.2935 -0.9527 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7588 -116.6380 -133.2349 -7.5744 -2.6481 8.5723

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