GENERAL INFO

Title: 000159114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 3 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: -1346.30695792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7728 0.6062 -3.1897 4.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2312 -129.1358 -135.2909 -12.5807 -2.0260 -11.5829

JOB |

Energies

Energy Value Units
SCF Done: -1346.30691118 Eh
Zero-point correction 0.279156 Eh
Thermal correction to Energy 0.300468 Eh
Thermal correction to Enthalpy 0.301413 Eh
Thermal correction to Gibbs Free Energy 0.228989 Eh
Sum of electronic and zero-point Energies -1346.027755 Eh
Sum of electronic and thermal Energies -1346.006443 Eh
Sum of electronic and thermal Enthalpies -1346.005499 Eh
Sum of electronic and thermal Free Energies -1346.077922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9924 -1.1887 -2.8025 4.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5875 -124.8838 -137.5555 -13.4353 6.2059 8.4726

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