GENERAL INFO

Title: 000293059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O4S2
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: -1900.08810583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1522 2.9266 -0.0263 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2389 -156.5375 -179.9098 -1.5826 -49.8821 -1.5727

JOB |

Energies

Energy Value Units
SCF Done: -1900.08811164 Eh
Zero-point correction 0.376337 Eh
Thermal correction to Energy 0.407353 Eh
Thermal correction to Enthalpy 0.408297 Eh
Thermal correction to Gibbs Free Energy 0.308938 Eh
Sum of electronic and zero-point Energies -1899.711775 Eh
Sum of electronic and thermal Energies -1899.680759 Eh
Sum of electronic and thermal Enthalpies -1899.679815 Eh
Sum of electronic and thermal Free Energies -1899.779174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1450 2.9270 -0.0360 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4104 -156.2886 -178.7365 -1.8117 -50.2213 -1.5155

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