GENERAL INFO

Title: 000240371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O4S
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: -1456.98762052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4732 1.9267 1.9024 5.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7455 -142.6498 -122.9405 -4.1231 26.4926 -1.0477

JOB |

Energies

Energy Value Units
SCF Done: -1456.98759639 Eh
Zero-point correction 0.244732 Eh
Thermal correction to Energy 0.266281 Eh
Thermal correction to Enthalpy 0.267225 Eh
Thermal correction to Gibbs Free Energy 0.190090 Eh
Sum of electronic and zero-point Energies -1456.742864 Eh
Sum of electronic and thermal Energies -1456.721315 Eh
Sum of electronic and thermal Enthalpies -1456.720371 Eh
Sum of electronic and thermal Free Energies -1456.797506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8544 -2.2675 -2.7106 5.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8683 -133.6074 -143.5239 25.6792 0.2429 -0.4157

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