GENERAL INFO

Title: 000145207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 S 2
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: -1405.89074632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0733 0.8802 -0.8403 1.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5034 -115.5005 -114.9092 1.4816 0.8739 -5.0491

JOB |

Energies

Energy Value Units
SCF Done: -1405.89065240 Eh
Zero-point correction 0.268982 Eh
Thermal correction to Energy 0.287630 Eh
Thermal correction to Enthalpy 0.288574 Eh
Thermal correction to Gibbs Free Energy 0.222145 Eh
Sum of electronic and zero-point Energies -1405.621671 Eh
Sum of electronic and thermal Energies -1405.603022 Eh
Sum of electronic and thermal Enthalpies -1405.602078 Eh
Sum of electronic and thermal Free Energies -1405.668508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0121 -0.0018 1.2189 1.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3428 -120.3704 -109.1082 0.5015 -0.0816 -0.0044

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