GENERAL INFO

Title: 000267909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O2S
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: -1063.80391092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6319 2.2776 0.0121 4.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7442 -106.7392 -96.8446 -2.3215 -0.0508 -0.0980

JOB |

Energies

Energy Value Units
SCF Done: -1063.80391043 Eh
Zero-point correction 0.240106 Eh
Thermal correction to Energy 0.255899 Eh
Thermal correction to Enthalpy 0.256843 Eh
Thermal correction to Gibbs Free Energy 0.194562 Eh
Sum of electronic and zero-point Energies -1063.563804 Eh
Sum of electronic and thermal Energies -1063.548011 Eh
Sum of electronic and thermal Enthalpies -1063.547067 Eh
Sum of electronic and thermal Free Energies -1063.609349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6471 -2.2533 0.0006 4.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9411 -106.3766 -96.8435 2.2549 0.0070 -0.0118

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