GENERAL INFO

Title: 000260833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O3S
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: -1416.40511982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5681 -7.3996 0.8435 8.2582

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8280 -138.6530 -140.5710 -30.4304 41.5886 4.0251

JOB |

Energies

Energy Value Units
SCF Done: -1416.40507061 Eh
Zero-point correction 0.266448 Eh
Thermal correction to Energy 0.287309 Eh
Thermal correction to Enthalpy 0.288253 Eh
Thermal correction to Gibbs Free Energy 0.215099 Eh
Sum of electronic and zero-point Energies -1416.138623 Eh
Sum of electronic and thermal Energies -1416.117762 Eh
Sum of electronic and thermal Enthalpies -1416.116818 Eh
Sum of electronic and thermal Free Energies -1416.189972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3702 4.4063 -6.1176 8.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3280 -134.6766 -136.0700 -6.7350 -52.3618 3.1052

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