GENERAL INFO

Title: 000202108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 O 2 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: -1136.20321085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5219 0.5625 0.0070 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8306 -96.0039 -101.8716 6.9076 -3.6330 -5.3689

JOB |

Energies

Energy Value Units
SCF Done: -1136.20318200 Eh
Zero-point correction 0.185323 Eh
Thermal correction to Energy 0.199558 Eh
Thermal correction to Enthalpy 0.200502 Eh
Thermal correction to Gibbs Free Energy 0.142445 Eh
Sum of electronic and zero-point Energies -1136.017859 Eh
Sum of electronic and thermal Energies -1136.003624 Eh
Sum of electronic and thermal Enthalpies -1136.002680 Eh
Sum of electronic and thermal Free Energies -1136.060737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5068 0.5590 0.2755 2.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2574 -92.2891 -105.0790 5.9002 0.4536 -0.1409

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