GENERAL INFO

Title: 000285867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N3OS
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: -834.042706642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9723 0.6898 -3.4889 4.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0582 -70.9396 -67.8084 -2.7468 2.6379 1.4667

JOB |

Energies

Energy Value Units
SCF Done: -834.042711799 Eh
Zero-point correction 0.166723 Eh
Thermal correction to Energy 0.179334 Eh
Thermal correction to Enthalpy 0.180278 Eh
Thermal correction to Gibbs Free Energy 0.127525 Eh
Sum of electronic and zero-point Energies -833.875989 Eh
Sum of electronic and thermal Energies -833.863378 Eh
Sum of electronic and thermal Enthalpies -833.862434 Eh
Sum of electronic and thermal Free Energies -833.915187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7934 4.2738 0.0510 4.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5810 -66.1162 -70.2753 -4.0549 0.0321 -0.1170

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