GENERAL INFO

Title: 000234400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O3S
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: -1384.38592680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6074 5.8553 3.0995 6.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3365 -146.9637 -127.3074 -47.3916 15.3219 -0.9339

JOB |

Energies

Energy Value Units
SCF Done: -1384.38586453 Eh
Zero-point correction 0.289946 Eh
Thermal correction to Energy 0.311802 Eh
Thermal correction to Enthalpy 0.312747 Eh
Thermal correction to Gibbs Free Energy 0.236005 Eh
Sum of electronic and zero-point Energies -1384.095919 Eh
Sum of electronic and thermal Energies -1384.074062 Eh
Sum of electronic and thermal Enthalpies -1384.073118 Eh
Sum of electronic and thermal Free Energies -1384.149859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 -6.0623 -2.7166 6.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1642 -148.8510 -126.1530 45.1056 -18.7989 0.7649

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