GENERAL INFO

Title: 000031573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 5 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: -1102.60023079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3014 2.5181 0.1873 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8039 -108.5330 -112.7087 -9.2296 2.1511 -0.1264

JOB |

Energies

Energy Value Units
SCF Done: -1102.60019701 Eh
Zero-point correction 0.318628 Eh
Thermal correction to Energy 0.338233 Eh
Thermal correction to Enthalpy 0.339177 Eh
Thermal correction to Gibbs Free Energy 0.269370 Eh
Sum of electronic and zero-point Energies -1102.281569 Eh
Sum of electronic and thermal Energies -1102.261964 Eh
Sum of electronic and thermal Enthalpies -1102.261020 Eh
Sum of electronic and thermal Free Energies -1102.330827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3443 -2.4906 -0.2435 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1646 -107.2295 -112.6604 9.2847 -2.1106 0.1838

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