GENERAL INFO

Title: 000217036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O2S
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: -1235.42215797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 0.8433 -3.4264 3.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3427 -115.8193 -126.3323 4.9072 -8.6171 14.5887

JOB |

Energies

Energy Value Units
SCF Done: -1235.42204840 Eh
Zero-point correction 0.315754 Eh
Thermal correction to Energy 0.335989 Eh
Thermal correction to Enthalpy 0.336934 Eh
Thermal correction to Gibbs Free Energy 0.267156 Eh
Sum of electronic and zero-point Energies -1235.106294 Eh
Sum of electronic and thermal Energies -1235.086059 Eh
Sum of electronic and thermal Enthalpies -1235.085115 Eh
Sum of electronic and thermal Free Energies -1235.154892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2861 0.1703 3.5145 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6968 -109.2939 -129.9250 -2.2490 -12.4880 -7.6488

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