GENERAL INFO

Title: 000019122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1420.19413575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -5.5526 2.2818 6.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8631 -128.0733 -141.0214 17.7370 -13.5453 1.1247

JOB |

Energies

Energy Value Units
SCF Done: -1420.19398964 Eh
Zero-point correction 0.259473 Eh
Thermal correction to Energy 0.281951 Eh
Thermal correction to Enthalpy 0.282895 Eh
Thermal correction to Gibbs Free Energy 0.206083 Eh
Sum of electronic and zero-point Energies -1419.934517 Eh
Sum of electronic and thermal Energies -1419.912039 Eh
Sum of electronic and thermal Enthalpies -1419.911094 Eh
Sum of electronic and thermal Free Energies -1419.987907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1577 5.5248 2.4682 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5725 -125.5170 -143.3281 20.7756 9.0109 -1.1975

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