GENERAL INFO

Title: 000147579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1379.58760707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0989 -2.0500 -0.0031 9.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6662 -84.2179 -97.8383 -18.2731 -0.0057 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1379.58760872 Eh
Zero-point correction 0.117656 Eh
Thermal correction to Energy 0.130493 Eh
Thermal correction to Enthalpy 0.131438 Eh
Thermal correction to Gibbs Free Energy 0.076982 Eh
Sum of electronic and zero-point Energies -1379.469953 Eh
Sum of electronic and thermal Energies -1379.457115 Eh
Sum of electronic and thermal Enthalpies -1379.456171 Eh
Sum of electronic and thermal Free Energies -1379.510626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1858 -1.6172 0.0031 9.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1721 -82.4009 -97.8383 17.7477 -0.0106 0.0068

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