GENERAL INFO

Title: 000040119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 4 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: -1379.50202902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3073 4.8911 -0.0110 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3249 -152.1270 -142.8521 16.1958 0.0213 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1379.50203090 Eh
Zero-point correction 0.199174 Eh
Thermal correction to Energy 0.215857 Eh
Thermal correction to Enthalpy 0.216801 Eh
Thermal correction to Gibbs Free Energy 0.154361 Eh
Sum of electronic and zero-point Energies -1379.302857 Eh
Sum of electronic and thermal Energies -1379.286174 Eh
Sum of electronic and thermal Enthalpies -1379.285230 Eh
Sum of electronic and thermal Free Energies -1379.347670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 4.8851 -0.0110 4.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7640 -151.3857 -142.8521 15.0895 0.0206 -0.0130

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