GENERAL INFO

Title: 000173760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107506
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: -891.733912116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2547 0.2173 0.0000 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8510 -74.9447 -78.8119 -12.8763 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -891.733930270 Eh
Zero-point correction 0.146559 Eh
Thermal correction to Energy 0.157973 Eh
Thermal correction to Enthalpy 0.158917 Eh
Thermal correction to Gibbs Free Energy 0.108270 Eh
Sum of electronic and zero-point Energies -891.587371 Eh
Sum of electronic and thermal Energies -891.575958 Eh
Sum of electronic and thermal Enthalpies -891.575013 Eh
Sum of electronic and thermal Free Energies -891.625661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2637 -0.0768 0.0000 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0491 -78.2415 -78.8125 -12.5310 -0.0009 -0.0006

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