GENERAL INFO

Title: 000021622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -891.715631485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2237 -1.4841 -0.2510 3.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3764 -65.6611 -81.7524 7.5938 1.6922 2.1362

JOB |

Energies

Energy Value Units
SCF Done: -891.715663726 Eh
Zero-point correction 0.147702 Eh
Thermal correction to Energy 0.158852 Eh
Thermal correction to Enthalpy 0.159797 Eh
Thermal correction to Gibbs Free Energy 0.110473 Eh
Sum of electronic and zero-point Energies -891.567962 Eh
Sum of electronic and thermal Energies -891.556811 Eh
Sum of electronic and thermal Enthalpies -891.555867 Eh
Sum of electronic and thermal Free Energies -891.605191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1573 1.6400 0.0117 3.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6770 -64.5191 -82.0575 -7.8211 0.0360 0.0077

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