GENERAL INFO

Title: 000182947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 5 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1132.40826817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6277 -3.7389 1.9216 5.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6644 -115.3913 -101.6133 13.2713 5.8972 0.6066

JOB |

Energies

Energy Value Units
SCF Done: -1132.40826872 Eh
Zero-point correction 0.183905 Eh
Thermal correction to Energy 0.198552 Eh
Thermal correction to Enthalpy 0.199496 Eh
Thermal correction to Gibbs Free Energy 0.139082 Eh
Sum of electronic and zero-point Energies -1132.224364 Eh
Sum of electronic and thermal Energies -1132.209717 Eh
Sum of electronic and thermal Enthalpies -1132.208773 Eh
Sum of electronic and thermal Free Energies -1132.269187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6770 -3.6141 2.0615 5.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6003 -116.5500 -101.9184 13.7555 5.4339 1.0103

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