GENERAL INFO

Title: 000126660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1100.92161203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2058 -0.5099 -0.9993 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2122 -104.4696 -95.5572 15.2382 6.5147 -3.6027

JOB |

Energies

Energy Value Units
SCF Done: -1100.92159416 Eh
Zero-point correction 0.237403 Eh
Thermal correction to Energy 0.256015 Eh
Thermal correction to Enthalpy 0.256959 Eh
Thermal correction to Gibbs Free Energy 0.184708 Eh
Sum of electronic and zero-point Energies -1100.684191 Eh
Sum of electronic and thermal Energies -1100.665579 Eh
Sum of electronic and thermal Enthalpies -1100.664635 Eh
Sum of electronic and thermal Free Energies -1100.736886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1756 -1.2082 -0.3487 5.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4733 -103.6634 -95.2511 15.1384 -4.0620 2.9551

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