GENERAL INFO

Title: 000209120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 3 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: -1533.09566302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4736 5.5870 -3.0417 7.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6703 -127.5867 -111.3860 -8.2578 -4.3226 2.9517

JOB |

Energies

Energy Value Units
SCF Done: -1533.09568018 Eh
Zero-point correction 0.175081 Eh
Thermal correction to Energy 0.192001 Eh
Thermal correction to Enthalpy 0.192945 Eh
Thermal correction to Gibbs Free Energy 0.129049 Eh
Sum of electronic and zero-point Energies -1532.920600 Eh
Sum of electronic and thermal Energies -1532.903679 Eh
Sum of electronic and thermal Enthalpies -1532.902735 Eh
Sum of electronic and thermal Free Energies -1532.966631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5357 5.6422 -2.8632 7.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3029 -126.2906 -111.2411 -7.7106 -1.8035 0.7821

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