GENERAL INFO

Title: 000241971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2S
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: -890.644810822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4527 -0.5812 0.3962 1.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8643 -62.1103 -77.4040 -4.9158 -0.8542 6.2720

JOB |

Energies

Energy Value Units
SCF Done: -890.644820523 Eh
Zero-point correction 0.137420 Eh
Thermal correction to Energy 0.148958 Eh
Thermal correction to Enthalpy 0.149902 Eh
Thermal correction to Gibbs Free Energy 0.099402 Eh
Sum of electronic and zero-point Energies -890.507400 Eh
Sum of electronic and thermal Energies -890.495862 Eh
Sum of electronic and thermal Enthalpies -890.494918 Eh
Sum of electronic and thermal Free Energies -890.545419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 0.4858 -0.4971 1.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5714 -60.1511 -79.4845 4.8586 -0.6329 1.3293

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