GENERAL INFO

Title: 000108227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 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: -1021.92294515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4013 0.6184 0.0000 0.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9921 -89.2247 -98.3286 10.4103 0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1021.92295038 Eh
Zero-point correction 0.153998 Eh
Thermal correction to Energy 0.165706 Eh
Thermal correction to Enthalpy 0.166650 Eh
Thermal correction to Gibbs Free Energy 0.115477 Eh
Sum of electronic and zero-point Energies -1021.768952 Eh
Sum of electronic and thermal Energies -1021.757244 Eh
Sum of electronic and thermal Enthalpies -1021.756300 Eh
Sum of electronic and thermal Free Energies -1021.807473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3896 -0.6259 0.0000 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6552 -88.7952 -98.3286 -10.5862 -0.0012 0.0003

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