GENERAL INFO

Title: 000127139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1458.30384745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2662 -4.4399 5.3603 12.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0997 -135.7029 -142.3045 -26.1639 -10.8772 -5.9654

JOB |

Energies

Energy Value Units
SCF Done: -1458.30375745 Eh
Zero-point correction 0.267753 Eh
Thermal correction to Energy 0.290966 Eh
Thermal correction to Enthalpy 0.291910 Eh
Thermal correction to Gibbs Free Energy 0.211720 Eh
Sum of electronic and zero-point Energies -1458.036004 Eh
Sum of electronic and thermal Energies -1458.012791 Eh
Sum of electronic and thermal Enthalpies -1458.011847 Eh
Sum of electronic and thermal Free Energies -1458.092037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4695 -5.1692 4.1826 12.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2351 -134.3816 -144.0751 -24.6161 -14.5878 -4.8245

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