GENERAL INFO

Title: 000083969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 3 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: -1253.05143367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5797 2.5740 1.3689 3.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0921 -115.2191 -125.5166 26.2120 -19.7123 2.0670

JOB |

Energies

Energy Value Units
SCF Done: -1253.05141303 Eh
Zero-point correction 0.259920 Eh
Thermal correction to Energy 0.278906 Eh
Thermal correction to Enthalpy 0.279850 Eh
Thermal correction to Gibbs Free Energy 0.210827 Eh
Sum of electronic and zero-point Energies -1252.791493 Eh
Sum of electronic and thermal Energies -1252.772507 Eh
Sum of electronic and thermal Enthalpies -1252.771563 Eh
Sum of electronic and thermal Free Energies -1252.840586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5819 -2.1127 2.0066 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3587 -117.2606 -123.6778 31.0098 11.4964 -4.2292

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