GENERAL INFO

Title: 000137690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 2 S 1
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: -926.330896084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8142 4.1469 0.0506 6.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7472 -79.6567 -76.0248 -1.6012 0.5360 -0.3395

JOB |

Energies

Energy Value Units
SCF Done: -926.330883459 Eh
Zero-point correction 0.100458 Eh
Thermal correction to Energy 0.110830 Eh
Thermal correction to Enthalpy 0.111774 Eh
Thermal correction to Gibbs Free Energy 0.061369 Eh
Sum of electronic and zero-point Energies -926.230426 Eh
Sum of electronic and thermal Energies -926.220053 Eh
Sum of electronic and thermal Enthalpies -926.219109 Eh
Sum of electronic and thermal Free Energies -926.269514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6671 -5.1893 0.0001 6.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6619 -78.4059 -76.0497 5.0723 -0.3501 0.0714

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