GENERAL INFO

Title: 000083872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 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: -1158.34428036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.0931 4.9222 5.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9800 -128.6636 -109.4784 21.9644 -6.4102 -1.5519

JOB |

Energies

Energy Value Units
SCF Done: -1158.34424337 Eh
Zero-point correction 0.287756 Eh
Thermal correction to Energy 0.306235 Eh
Thermal correction to Enthalpy 0.307179 Eh
Thermal correction to Gibbs Free Energy 0.237698 Eh
Sum of electronic and zero-point Energies -1158.056488 Eh
Sum of electronic and thermal Energies -1158.038008 Eh
Sum of electronic and thermal Enthalpies -1158.037064 Eh
Sum of electronic and thermal Free Energies -1158.106546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 -1.2961 5.1858 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9847 -129.7557 -109.0300 20.2154 -9.5735 1.5297

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