GENERAL INFO

Title: 000265517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166561
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: -1269.10844178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 -2.2866 4.0019 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0797 -117.8920 -114.5765 -18.1511 4.7628 5.5891

JOB |

Energies

Energy Value Units
SCF Done: -1269.10839201 Eh
Zero-point correction 0.250632 Eh
Thermal correction to Energy 0.268855 Eh
Thermal correction to Enthalpy 0.269799 Eh
Thermal correction to Gibbs Free Energy 0.202477 Eh
Sum of electronic and zero-point Energies -1268.857760 Eh
Sum of electronic and thermal Energies -1268.839537 Eh
Sum of electronic and thermal Enthalpies -1268.838593 Eh
Sum of electronic and thermal Free Energies -1268.905915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 -1.5051 -4.3581 4.6108

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2878 -111.0920 -121.5793 8.7017 -17.2463 1.2490

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