GENERAL INFO

Title: 000103432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83718
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: -1063.59140213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7013 -1.5532 2.8165 3.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2879 -100.7301 -98.2329 -5.3350 -1.6071 0.2950

JOB |

Energies

Energy Value Units
SCF Done: -1063.59130534 Eh
Zero-point correction 0.237438 Eh
Thermal correction to Energy 0.253666 Eh
Thermal correction to Enthalpy 0.254611 Eh
Thermal correction to Gibbs Free Energy 0.192059 Eh
Sum of electronic and zero-point Energies -1063.353868 Eh
Sum of electronic and thermal Energies -1063.337639 Eh
Sum of electronic and thermal Enthalpies -1063.336695 Eh
Sum of electronic and thermal Free Energies -1063.399246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4620 2.7654 -1.7252 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6674 -99.8995 -98.8186 1.8755 0.0005 -2.2812

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