GENERAL INFO

Title: 000240373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O3S
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: -1268.95332048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4680 -2.1116 -2.9667 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5725 -116.2585 -126.6889 -3.4281 -12.1250 -2.4564

JOB |

Energies

Energy Value Units
SCF Done: -1268.95325587 Eh
Zero-point correction 0.246954 Eh
Thermal correction to Energy 0.266723 Eh
Thermal correction to Enthalpy 0.267667 Eh
Thermal correction to Gibbs Free Energy 0.196867 Eh
Sum of electronic and zero-point Energies -1268.706302 Eh
Sum of electronic and thermal Energies -1268.686533 Eh
Sum of electronic and thermal Enthalpies -1268.685589 Eh
Sum of electronic and thermal Free Energies -1268.756389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5298 2.8689 -2.1434 5.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4150 -125.1019 -114.4688 2.2119 -12.6577 5.6917

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