GENERAL INFO

Title: 000065649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1 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: -892.896686238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1935 3.6781 1.5909 5.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1350 -81.9061 -78.2896 -1.4067 -0.2535 -3.8788

JOB |

Energies

Energy Value Units
SCF Done: -892.896714977 Eh
Zero-point correction 0.171890 Eh
Thermal correction to Energy 0.182659 Eh
Thermal correction to Enthalpy 0.183604 Eh
Thermal correction to Gibbs Free Energy 0.134178 Eh
Sum of electronic and zero-point Energies -892.724825 Eh
Sum of electronic and thermal Energies -892.714056 Eh
Sum of electronic and thermal Enthalpies -892.713111 Eh
Sum of electronic and thermal Free Energies -892.762537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4738 -3.7162 0.6181 5.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3235 -83.3451 -75.9457 0.4473 -0.3100 0.2764

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