GENERAL INFO

Title: 000253860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O2S
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: -1234.48964095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4679 0.1621 -0.0022 5.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0296 -127.0791 -120.4838 1.4777 -0.0008 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1234.48964645 Eh
Zero-point correction 0.296632 Eh
Thermal correction to Energy 0.317275 Eh
Thermal correction to Enthalpy 0.318219 Eh
Thermal correction to Gibbs Free Energy 0.244557 Eh
Sum of electronic and zero-point Energies -1234.193015 Eh
Sum of electronic and thermal Energies -1234.172372 Eh
Sum of electronic and thermal Enthalpies -1234.171428 Eh
Sum of electronic and thermal Free Energies -1234.245089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4672 0.1850 0.0013 5.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9889 -127.0381 -120.4837 1.8728 -0.0003 -0.0026

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