GENERAL INFO

Title: 000013919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1060.89708924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5529 2.1603 0.4955 2.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7985 -100.7979 -101.2551 6.3893 -2.0640 -1.4469

JOB |

Energies

Energy Value Units
SCF Done: -1060.89708781 Eh
Zero-point correction 0.245604 Eh
Thermal correction to Energy 0.263295 Eh
Thermal correction to Enthalpy 0.264240 Eh
Thermal correction to Gibbs Free Energy 0.197287 Eh
Sum of electronic and zero-point Energies -1060.651484 Eh
Sum of electronic and thermal Energies -1060.633792 Eh
Sum of electronic and thermal Enthalpies -1060.632848 Eh
Sum of electronic and thermal Free Energies -1060.699801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 -2.2209 0.3218 2.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4852 -100.2105 -101.0601 5.6255 2.4523 0.9445

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