GENERAL INFO

Title: 000292500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2S
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: -1004.71305037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2991 -3.9795 3.9710 6.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9963 -97.4898 -89.5460 7.3492 13.0374 -5.6165

JOB |

Energies

Energy Value Units
SCF Done: -1004.71310104 Eh
Zero-point correction 0.153615 Eh
Thermal correction to Energy 0.166351 Eh
Thermal correction to Enthalpy 0.167296 Eh
Thermal correction to Gibbs Free Energy 0.114300 Eh
Sum of electronic and zero-point Energies -1004.559486 Eh
Sum of electronic and thermal Energies -1004.546750 Eh
Sum of electronic and thermal Enthalpies -1004.545805 Eh
Sum of electronic and thermal Free Energies -1004.598801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9903 -3.9933 4.1954 6.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7024 -97.8921 -89.6110 9.1613 11.7623 -4.0667

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