GENERAL INFO

Title: 000215971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O3S
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: -1385.59237275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7540 -8.7406 1.8907 9.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4982 -140.5724 -140.8539 -14.6854 3.6513 7.4942

JOB |

Energies

Energy Value Units
SCF Done: -1385.59232789 Eh
Zero-point correction 0.313066 Eh
Thermal correction to Energy 0.334035 Eh
Thermal correction to Enthalpy 0.334979 Eh
Thermal correction to Gibbs Free Energy 0.259480 Eh
Sum of electronic and zero-point Energies -1385.279262 Eh
Sum of electronic and thermal Energies -1385.258293 Eh
Sum of electronic and thermal Enthalpies -1385.257349 Eh
Sum of electronic and thermal Free Energies -1385.332847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 8.8451 0.9726 9.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8425 -145.7991 -136.7404 19.0949 1.9418 4.6548

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