GENERAL INFO

Title: 000243068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2S2
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: -1326.79126709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5075 -3.2198 -0.2877 4.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4650 -96.7552 -91.3705 13.0979 -0.4115 -0.6283

JOB |

Energies

Energy Value Units
SCF Done: -1326.79125929 Eh
Zero-point correction 0.143913 Eh
Thermal correction to Energy 0.158186 Eh
Thermal correction to Enthalpy 0.159130 Eh
Thermal correction to Gibbs Free Energy 0.100952 Eh
Sum of electronic and zero-point Energies -1326.647346 Eh
Sum of electronic and thermal Energies -1326.633074 Eh
Sum of electronic and thermal Enthalpies -1326.632130 Eh
Sum of electronic and thermal Free Energies -1326.690308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3348 -3.4108 0.0063 4.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1704 -97.0339 -91.3751 -11.7281 -0.0127 0.0185

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