GENERAL INFO

Title: 000148484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80200
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: -1363.44403018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1595 0.6704 -1.0470 1.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0540 -127.3745 -138.0284 12.9580 -3.5488 -2.5284

JOB |

Energies

Energy Value Units
SCF Done: -1363.44403029 Eh
Zero-point correction 0.279685 Eh
Thermal correction to Energy 0.300270 Eh
Thermal correction to Enthalpy 0.301214 Eh
Thermal correction to Gibbs Free Energy 0.228919 Eh
Sum of electronic and zero-point Energies -1363.164345 Eh
Sum of electronic and thermal Energies -1363.143760 Eh
Sum of electronic and thermal Enthalpies -1363.142816 Eh
Sum of electronic and thermal Free Energies -1363.215111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1233 -0.6139 -1.0859 1.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8254 -127.7198 -137.8570 12.8304 2.6257 2.5910

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