GENERAL INFO

Title: 000280433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2S
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: -969.118092716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3066 -4.1352 0.4401 4.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4856 -90.6703 -85.9669 -5.7891 11.1834 -4.0763

JOB |

Energies

Energy Value Units
SCF Done: -969.118006372 Eh
Zero-point correction 0.187878 Eh
Thermal correction to Energy 0.202234 Eh
Thermal correction to Enthalpy 0.203178 Eh
Thermal correction to Gibbs Free Energy 0.144508 Eh
Sum of electronic and zero-point Energies -968.930128 Eh
Sum of electronic and thermal Energies -968.915773 Eh
Sum of electronic and thermal Enthalpies -968.914828 Eh
Sum of electronic and thermal Free Energies -968.973498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8672 3.7872 1.0828 4.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7194 -81.2155 -90.2693 -7.9308 -6.5111 3.4883

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