GENERAL INFO

Title: 000270923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O3S
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: -1437.42051606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8163 -0.3968 -0.6126 6.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7050 -127.6683 -141.8524 -20.8092 0.5669 10.1799

JOB |

Energies

Energy Value Units
SCF Done: -1437.42049420 Eh
Zero-point correction 0.263492 Eh
Thermal correction to Energy 0.284228 Eh
Thermal correction to Enthalpy 0.285172 Eh
Thermal correction to Gibbs Free Energy 0.211222 Eh
Sum of electronic and zero-point Energies -1437.157003 Eh
Sum of electronic and thermal Energies -1437.136266 Eh
Sum of electronic and thermal Enthalpies -1437.135322 Eh
Sum of electronic and thermal Free Energies -1437.209272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8911 3.4892 0.3584 6.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6620 -118.7962 -143.2338 -8.9411 8.6379 -6.0602

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