GENERAL INFO

Title: 000016420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10668
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: -1058.93653796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0335 -0.0017 -0.0872 9.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6659 -82.7101 -97.2394 11.4208 0.0149 0.0937

JOB |

Energies

Energy Value Units
SCF Done: -1058.93653951 Eh
Zero-point correction 0.151027 Eh
Thermal correction to Energy 0.164041 Eh
Thermal correction to Enthalpy 0.164985 Eh
Thermal correction to Gibbs Free Energy 0.110140 Eh
Sum of electronic and zero-point Energies -1058.785513 Eh
Sum of electronic and thermal Energies -1058.772498 Eh
Sum of electronic and thermal Enthalpies -1058.771554 Eh
Sum of electronic and thermal Free Energies -1058.826399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0272 0.3480 0.0067 9.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3761 -81.8112 -97.2396 11.3222 0.0286 0.0054

Report data Creative Commons License
This HTML file Creative Commons License