GENERAL INFO

Title: 000203438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 O 2 S 1
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: -1102.85870908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2081 5.0388 2.8774 6.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0899 -108.7750 -108.2371 -2.6306 -1.5830 -6.1590

JOB |

Energies

Energy Value Units
SCF Done: -1102.85871574 Eh
Zero-point correction 0.265676 Eh
Thermal correction to Energy 0.283710 Eh
Thermal correction to Enthalpy 0.284654 Eh
Thermal correction to Gibbs Free Energy 0.217416 Eh
Sum of electronic and zero-point Energies -1102.593040 Eh
Sum of electronic and thermal Energies -1102.575006 Eh
Sum of electronic and thermal Enthalpies -1102.574062 Eh
Sum of electronic and thermal Free Energies -1102.641300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1778 -5.8123 0.2794 6.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3102 -114.5688 -102.8955 4.0432 0.6747 -1.2944

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