GENERAL INFO

Title: 000129029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -1063.75366975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0447 -5.9721 -2.1147 6.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5878 -96.9273 -91.2534 0.1676 1.9507 -1.2839

JOB |

Energies

Energy Value Units
SCF Done: -1063.75368098 Eh
Zero-point correction 0.235516 Eh
Thermal correction to Energy 0.252733 Eh
Thermal correction to Enthalpy 0.253678 Eh
Thermal correction to Gibbs Free Energy 0.189264 Eh
Sum of electronic and zero-point Energies -1063.518165 Eh
Sum of electronic and thermal Energies -1063.500948 Eh
Sum of electronic and thermal Enthalpies -1063.500003 Eh
Sum of electronic and thermal Free Energies -1063.564417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5494 5.8048 -1.0135 6.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5802 -95.0835 -91.6273 0.0756 -1.3564 2.1020

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