GENERAL INFO

Title: 000039557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 5 O 2 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: -1363.44210447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 2.4085 0.9957 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5701 -130.2655 -137.8197 -1.4001 4.6739 3.0111

JOB |

Energies

Energy Value Units
SCF Done: -1363.44209528 Eh
Zero-point correction 0.279472 Eh
Thermal correction to Energy 0.300135 Eh
Thermal correction to Enthalpy 0.301079 Eh
Thermal correction to Gibbs Free Energy 0.228652 Eh
Sum of electronic and zero-point Energies -1363.162624 Eh
Sum of electronic and thermal Energies -1363.141960 Eh
Sum of electronic and thermal Enthalpies -1363.141016 Eh
Sum of electronic and thermal Free Energies -1363.213443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4261 2.4638 -0.8502 2.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7389 -129.5912 -138.1455 0.9247 3.2913 -3.0155

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