GENERAL INFO

Title: 000295710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O2S
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: -1101.86741177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9074 4.4161 3.3556 6.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0257 -105.0407 -99.1148 4.1786 5.2303 -3.6679

JOB |

Energies

Energy Value Units
SCF Done: -1101.86736275 Eh
Zero-point correction 0.244435 Eh
Thermal correction to Energy 0.261302 Eh
Thermal correction to Enthalpy 0.262247 Eh
Thermal correction to Gibbs Free Energy 0.197802 Eh
Sum of electronic and zero-point Energies -1101.622928 Eh
Sum of electronic and thermal Energies -1101.606060 Eh
Sum of electronic and thermal Enthalpies -1101.605116 Eh
Sum of electronic and thermal Free Energies -1101.669561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2183 3.7135 3.8819 6.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5451 -98.1081 -103.5020 -4.3145 -2.8158 -3.0743

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