GENERAL INFO

Title: 000263967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N6O2S
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: -1344.97698298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 2.6517 -1.8793 3.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4054 -132.1066 -128.4145 20.7988 -3.2272 0.5434

JOB |

Energies

Energy Value Units
SCF Done: -1344.97700856 Eh
Zero-point correction 0.328371 Eh
Thermal correction to Energy 0.351519 Eh
Thermal correction to Enthalpy 0.352463 Eh
Thermal correction to Gibbs Free Energy 0.271528 Eh
Sum of electronic and zero-point Energies -1344.648638 Eh
Sum of electronic and thermal Energies -1344.625490 Eh
Sum of electronic and thermal Enthalpies -1344.624546 Eh
Sum of electronic and thermal Free Energies -1344.705481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1707 2.8180 -1.6005 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8441 -130.8756 -128.9202 20.7213 -2.1413 1.0356

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