GENERAL INFO

Title: 000105938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 4 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1571.72168645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3926 5.0994 -0.3623 11.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5171 -99.6603 -143.7602 29.4976 4.6965 -6.4955

JOB |

Energies

Energy Value Units
SCF Done: -1571.72168715 Eh
Zero-point correction 0.284084 Eh
Thermal correction to Energy 0.310013 Eh
Thermal correction to Enthalpy 0.310957 Eh
Thermal correction to Gibbs Free Energy 0.225617 Eh
Sum of electronic and zero-point Energies -1571.437603 Eh
Sum of electronic and thermal Energies -1571.411674 Eh
Sum of electronic and thermal Enthalpies -1571.410730 Eh
Sum of electronic and thermal Free Energies -1571.496070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9596 5.9897 1.0212 12.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6231 -99.1602 -145.3887 25.4393 5.0620 -1.0808

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