GENERAL INFO

Title: 000189782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 3 O 3 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: -1171.98651424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6047 0.1328 1.1904 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4655 -92.6392 -109.0334 1.0446 -8.4482 -5.3656

JOB |

Energies

Energy Value Units
SCF Done: -1171.98650787 Eh
Zero-point correction 0.156697 Eh
Thermal correction to Energy 0.172096 Eh
Thermal correction to Enthalpy 0.173040 Eh
Thermal correction to Gibbs Free Energy 0.113610 Eh
Sum of electronic and zero-point Energies -1171.829811 Eh
Sum of electronic and thermal Energies -1171.814412 Eh
Sum of electronic and thermal Enthalpies -1171.813468 Eh
Sum of electronic and thermal Free Energies -1171.872898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5568 0.1063 1.2923 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4197 -91.5920 -110.5439 0.9119 -8.2292 -3.7791

Report data Creative Commons License
This HTML file Creative Commons License