GENERAL INFO

Title: 000070861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1667.20005266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -0.0031 -6.1161 6.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2890 -150.0292 -132.7218 25.9890 -0.0109 0.0471

JOB |

Energies

Energy Value Units
SCF Done: -1667.20014623 Eh
Zero-point correction 0.182489 Eh
Thermal correction to Energy 0.200160 Eh
Thermal correction to Enthalpy 0.201104 Eh
Thermal correction to Gibbs Free Energy 0.134127 Eh
Sum of electronic and zero-point Energies -1667.017658 Eh
Sum of electronic and thermal Energies -1666.999986 Eh
Sum of electronic and thermal Enthalpies -1666.999042 Eh
Sum of electronic and thermal Free Energies -1667.066019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0015 6.1166 6.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3767 -125.9409 -126.7932 -27.1904 0.0116 0.0025

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