GENERAL INFO

Title: 000295789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2S2
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: -1483.80009640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 1.4689 0.0316 1.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3799 -126.7105 -116.0981 12.0411 1.5471 0.9772

JOB |

Energies

Energy Value Units
SCF Done: -1483.80007358 Eh
Zero-point correction 0.255022 Eh
Thermal correction to Energy 0.275025 Eh
Thermal correction to Enthalpy 0.275969 Eh
Thermal correction to Gibbs Free Energy 0.203897 Eh
Sum of electronic and zero-point Energies -1483.545052 Eh
Sum of electronic and thermal Energies -1483.525049 Eh
Sum of electronic and thermal Enthalpies -1483.524105 Eh
Sum of electronic and thermal Free Energies -1483.596177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8130 1.3869 -0.0402 1.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3280 -129.0768 -116.1548 7.1251 -0.9823 0.1586

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