GENERAL INFO

Title: 000134008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -1380.86559759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0486 4.1336 1.0411 5.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0964 -94.6880 -97.0176 16.0396 13.7643 -0.9980

JOB |

Energies

Energy Value Units
SCF Done: -1380.86560189 Eh
Zero-point correction 0.139623 Eh
Thermal correction to Energy 0.152938 Eh
Thermal correction to Enthalpy 0.153882 Eh
Thermal correction to Gibbs Free Energy 0.096524 Eh
Sum of electronic and zero-point Energies -1380.725979 Eh
Sum of electronic and thermal Energies -1380.712664 Eh
Sum of electronic and thermal Enthalpies -1380.711720 Eh
Sum of electronic and thermal Free Energies -1380.769078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4425 3.8490 0.1163 5.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6445 -91.4943 -95.1191 17.7451 10.9099 1.5838

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