GENERAL INFO

Title: 000083922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 5 O 4 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: -1441.18294700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7987 4.8008 -4.1827 6.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7529 -146.8126 -136.1459 15.8817 12.0969 -12.4367

JOB |

Energies

Energy Value Units
SCF Done: -1441.18287343 Eh
Zero-point correction 0.345764 Eh
Thermal correction to Energy 0.368840 Eh
Thermal correction to Enthalpy 0.369784 Eh
Thermal correction to Gibbs Free Energy 0.290998 Eh
Sum of electronic and zero-point Energies -1440.837110 Eh
Sum of electronic and thermal Energies -1440.814034 Eh
Sum of electronic and thermal Enthalpies -1440.813090 Eh
Sum of electronic and thermal Free Energies -1440.891876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0757 -4.7841 4.2762 6.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6648 -153.6373 -137.5912 -6.3054 -6.4129 -15.6123

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