GENERAL INFO

Title: 000004929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 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: -1063.35356588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1117 -3.3346 0.1178 3.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1547 -100.3970 -107.0743 10.0338 -0.1021 0.4866

JOB |

Energies

Energy Value Units
SCF Done: -1063.35354784 Eh
Zero-point correction 0.290468 Eh
Thermal correction to Energy 0.309535 Eh
Thermal correction to Enthalpy 0.310479 Eh
Thermal correction to Gibbs Free Energy 0.241784 Eh
Sum of electronic and zero-point Energies -1063.063080 Eh
Sum of electronic and thermal Energies -1063.044013 Eh
Sum of electronic and thermal Enthalpies -1063.043069 Eh
Sum of electronic and thermal Free Energies -1063.111764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7090 2.8722 0.0683 3.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4476 -95.9709 -107.0371 10.4412 0.4098 0.3312

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