GENERAL INFO

Title: 000096607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -1195.24172078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0862 -0.5688 -0.1787 6.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5713 -115.0774 -114.2489 2.9784 -0.4438 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -1195.24171190 Eh
Zero-point correction 0.268630 Eh
Thermal correction to Energy 0.286964 Eh
Thermal correction to Enthalpy 0.287908 Eh
Thermal correction to Gibbs Free Energy 0.221317 Eh
Sum of electronic and zero-point Energies -1194.973082 Eh
Sum of electronic and thermal Energies -1194.954748 Eh
Sum of electronic and thermal Enthalpies -1194.953804 Eh
Sum of electronic and thermal Free Energies -1195.020395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0774 -0.6301 -0.2607 6.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2130 -114.9757 -114.2699 2.9127 -0.7400 0.1343

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