GENERAL INFO

Title: 000134060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 2 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: -1287.44687486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6344 4.2186 -3.4154 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2523 -92.1646 -83.7565 6.5747 2.6700 0.5816

JOB |

Energies

Energy Value Units
SCF Done: -1287.44689184 Eh
Zero-point correction 0.117170 Eh
Thermal correction to Energy 0.129225 Eh
Thermal correction to Enthalpy 0.130170 Eh
Thermal correction to Gibbs Free Energy 0.077626 Eh
Sum of electronic and zero-point Energies -1287.329722 Eh
Sum of electronic and thermal Energies -1287.317666 Eh
Sum of electronic and thermal Enthalpies -1287.316722 Eh
Sum of electronic and thermal Free Energies -1287.369266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2775 5.5034 1.3313 5.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9043 -81.7035 -84.2404 -9.1007 5.6060 0.7167

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