GENERAL INFO

Title: 000257189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O3S
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: -1310.83728593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5671 -1.5371 1.4735 4.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7254 -133.5007 -133.5082 0.7148 -12.9104 -3.6035

JOB |

Energies

Energy Value Units
SCF Done: -1310.83732273 Eh
Zero-point correction 0.321765 Eh
Thermal correction to Energy 0.344329 Eh
Thermal correction to Enthalpy 0.345273 Eh
Thermal correction to Gibbs Free Energy 0.267189 Eh
Sum of electronic and zero-point Energies -1310.515558 Eh
Sum of electronic and thermal Energies -1310.492994 Eh
Sum of electronic and thermal Enthalpies -1310.492049 Eh
Sum of electronic and thermal Free Energies -1310.570134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6968 1.5001 1.1615 4.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4282 -133.4017 -135.3430 0.1998 10.4785 3.2541

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