GENERAL INFO

Title: 000296402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6O3S
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: -1418.97080786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9828 1.5916 -0.2758 2.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6218 -131.1517 -141.9631 -4.2204 -6.9985 12.6583

JOB |

Energies

Energy Value Units
SCF Done: -1418.97068176 Eh
Zero-point correction 0.311610 Eh
Thermal correction to Energy 0.333187 Eh
Thermal correction to Enthalpy 0.334131 Eh
Thermal correction to Gibbs Free Energy 0.259515 Eh
Sum of electronic and zero-point Energies -1418.659072 Eh
Sum of electronic and thermal Energies -1418.637495 Eh
Sum of electronic and thermal Enthalpies -1418.636551 Eh
Sum of electronic and thermal Free Energies -1418.711167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0886 1.3615 0.5694 2.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6114 -124.0901 -147.0717 6.2094 -9.0263 -6.1215

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