GENERAL INFO

Title: 000179724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 4 O 1 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: -1005.81620100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 1.8087 -0.4251 2.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6108 -89.7239 -93.5992 -4.0768 1.1753 1.5319

JOB |

Energies

Energy Value Units
SCF Done: -1005.81615485 Eh
Zero-point correction 0.244142 Eh
Thermal correction to Energy 0.260808 Eh
Thermal correction to Enthalpy 0.261752 Eh
Thermal correction to Gibbs Free Energy 0.200237 Eh
Sum of electronic and zero-point Energies -1005.572013 Eh
Sum of electronic and thermal Energies -1005.555347 Eh
Sum of electronic and thermal Enthalpies -1005.554402 Eh
Sum of electronic and thermal Free Energies -1005.615917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7012 -1.9246 0.1179 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2147 -89.7251 -92.4514 5.0431 -0.5369 1.4456

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