GENERAL INFO

Title: 000148337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 4 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: -1433.63124007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5977 1.3754 -0.7090 5.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1050 -98.7302 -106.6173 -11.1662 16.1207 -1.1397

JOB |

Energies

Energy Value Units
SCF Done: -1433.63122630 Eh
Zero-point correction 0.110521 Eh
Thermal correction to Energy 0.123646 Eh
Thermal correction to Enthalpy 0.124590 Eh
Thermal correction to Gibbs Free Energy 0.067688 Eh
Sum of electronic and zero-point Energies -1433.520705 Eh
Sum of electronic and thermal Energies -1433.507581 Eh
Sum of electronic and thermal Enthalpies -1433.506637 Eh
Sum of electronic and thermal Free Energies -1433.563539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4074 2.0904 0.3535 5.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8430 -96.6586 -103.3769 -20.3240 3.4124 3.1258

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