GENERAL INFO

Title: 000146683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1058.91468966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5762 1.5212 -0.1243 7.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8035 -84.8474 -97.0582 -3.9485 0.5642 -1.1498

JOB |

Energies

Energy Value Units
SCF Done: -1058.91469282 Eh
Zero-point correction 0.151380 Eh
Thermal correction to Energy 0.164027 Eh
Thermal correction to Enthalpy 0.164972 Eh
Thermal correction to Gibbs Free Energy 0.110805 Eh
Sum of electronic and zero-point Energies -1058.763313 Eh
Sum of electronic and thermal Energies -1058.750665 Eh
Sum of electronic and thermal Enthalpies -1058.749721 Eh
Sum of electronic and thermal Free Energies -1058.803888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5445 -1.6744 0.0091 7.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5171 -84.9778 -97.1651 -2.8716 -0.0317 -0.0409

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