GENERAL INFO

Title: 000224572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3S
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: -1305.83090569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1285 -0.6461 4.1242 7.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9260 -133.8214 -126.0820 -13.9533 -8.8085 9.5747

JOB |

Energies

Energy Value Units
SCF Done: -1305.83085466 Eh
Zero-point correction 0.229922 Eh
Thermal correction to Energy 0.248413 Eh
Thermal correction to Enthalpy 0.249358 Eh
Thermal correction to Gibbs Free Energy 0.180843 Eh
Sum of electronic and zero-point Energies -1305.600933 Eh
Sum of electronic and thermal Energies -1305.582441 Eh
Sum of electronic and thermal Enthalpies -1305.581497 Eh
Sum of electronic and thermal Free Energies -1305.650012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6870 0.8077 -4.6905 7.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4743 -134.2163 -126.8869 10.3970 10.4637 10.0510

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