GENERAL INFO

Title: 000052501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 O 4 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: -1423.82236996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6461 -5.9901 1.2062 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1544 -142.0083 -143.6670 14.8088 4.5795 10.1219

JOB |

Energies

Energy Value Units
SCF Done: -1423.82242657 Eh
Zero-point correction 0.327853 Eh
Thermal correction to Energy 0.353051 Eh
Thermal correction to Enthalpy 0.353995 Eh
Thermal correction to Gibbs Free Energy 0.266570 Eh
Sum of electronic and zero-point Energies -1423.494574 Eh
Sum of electronic and thermal Energies -1423.469376 Eh
Sum of electronic and thermal Enthalpies -1423.468432 Eh
Sum of electronic and thermal Free Energies -1423.555857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5837 -5.9356 -1.5194 6.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7110 -140.7804 -144.6870 -14.4083 1.9686 -8.8094

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