GENERAL INFO

Title: 000232264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2S
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: -1078.60157348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 0.6347 -0.0069 0.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8878 -93.0581 -94.8893 -0.0025 3.7344 -0.0612

JOB |

Energies

Energy Value Units
SCF Done: -1078.60156879 Eh
Zero-point correction 0.205019 Eh
Thermal correction to Energy 0.222361 Eh
Thermal correction to Enthalpy 0.223305 Eh
Thermal correction to Gibbs Free Energy 0.159263 Eh
Sum of electronic and zero-point Energies -1078.396550 Eh
Sum of electronic and thermal Energies -1078.379208 Eh
Sum of electronic and thermal Enthalpies -1078.378264 Eh
Sum of electronic and thermal Free Energies -1078.442305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.6346 0.0013 0.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6144 -93.3529 -95.1647 -0.0028 -3.9032 -0.0024

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