GENERAL INFO

Title: 000255362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4N2O2S
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: -926.390314355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6461 0.9594 -0.0038 1.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8243 -88.8971 -76.5209 -0.6455 0.0035 0.0458

JOB |

Energies

Energy Value Units
SCF Done: -926.390364724 Eh
Zero-point correction 0.099801 Eh
Thermal correction to Energy 0.108683 Eh
Thermal correction to Enthalpy 0.109627 Eh
Thermal correction to Gibbs Free Energy 0.065219 Eh
Sum of electronic and zero-point Energies -926.290564 Eh
Sum of electronic and thermal Energies -926.281682 Eh
Sum of electronic and thermal Enthalpies -926.280737 Eh
Sum of electronic and thermal Free Energies -926.325145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 -1.1470 0.0000 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5836 -88.8553 -76.5211 3.8392 0.0006 0.0046

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