GENERAL INFO

Title: 000219546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3S2
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: -1420.80776812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8428 -6.5495 3.2775 7.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4580 -108.6620 -122.1538 -4.2273 -9.0324 12.6510

JOB |

Energies

Energy Value Units
SCF Done: -1420.80774094 Eh
Zero-point correction 0.159515 Eh
Thermal correction to Energy 0.175347 Eh
Thermal correction to Enthalpy 0.176291 Eh
Thermal correction to Gibbs Free Energy 0.114340 Eh
Sum of electronic and zero-point Energies -1420.648226 Eh
Sum of electronic and thermal Energies -1420.632394 Eh
Sum of electronic and thermal Enthalpies -1420.631450 Eh
Sum of electronic and thermal Free Energies -1420.693401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6042 6.2558 -4.1869 7.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0114 -101.4009 -127.3008 1.3552 3.4630 12.5408

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