GENERAL INFO

Title: 000200815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119907
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: -926.293248613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5190 2.1934 0.5400 5.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5129 -89.9113 -76.6254 10.9466 0.6354 0.4850

JOB |

Energies

Energy Value Units
SCF Done: -926.293240372 Eh
Zero-point correction 0.098890 Eh
Thermal correction to Energy 0.109317 Eh
Thermal correction to Enthalpy 0.110262 Eh
Thermal correction to Gibbs Free Energy 0.061836 Eh
Sum of electronic and zero-point Energies -926.194350 Eh
Sum of electronic and thermal Energies -926.183923 Eh
Sum of electronic and thermal Enthalpies -926.182979 Eh
Sum of electronic and thermal Free Energies -926.231404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9569 4.6576 -0.0080 5.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8300 -71.1525 -76.7029 9.5874 0.0281 -0.0125

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