GENERAL INFO

Title: 000295762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186800
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: -1101.84365101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6393 -4.0276 -1.0410 4.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1110 -99.6278 -104.3188 -15.5505 4.7894 3.7639

JOB |

Energies

Energy Value Units
SCF Done: -1101.84365857 Eh
Zero-point correction 0.243664 Eh
Thermal correction to Energy 0.261598 Eh
Thermal correction to Enthalpy 0.262542 Eh
Thermal correction to Gibbs Free Energy 0.196917 Eh
Sum of electronic and zero-point Energies -1101.599994 Eh
Sum of electronic and thermal Energies -1101.582060 Eh
Sum of electronic and thermal Enthalpies -1101.581116 Eh
Sum of electronic and thermal Free Energies -1101.646741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6448 4.1029 -0.6719 4.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2785 -99.3759 -105.5280 -13.9539 -4.4123 -4.8661

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