GENERAL INFO

Title: 000004513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 5 O 2 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: -1688.79801321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7395 -6.5027 2.2284 7.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0039 -153.7616 -132.9086 14.0883 -5.1128 8.6018

JOB |

Energies

Energy Value Units
SCF Done: -1688.79802688 Eh
Zero-point correction 0.334205 Eh
Thermal correction to Energy 0.357843 Eh
Thermal correction to Enthalpy 0.358787 Eh
Thermal correction to Gibbs Free Energy 0.279272 Eh
Sum of electronic and zero-point Energies -1688.463822 Eh
Sum of electronic and thermal Energies -1688.440184 Eh
Sum of electronic and thermal Enthalpies -1688.439240 Eh
Sum of electronic and thermal Free Energies -1688.518755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6014 2.0527 1.5784 7.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7472 -144.3390 -133.1239 -16.7926 -9.1538 -6.4559

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