GENERAL INFO

Title: 000163116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1310.67147257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3713 -6.7746 1.1919 8.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3848 -138.7554 -124.6170 22.1503 -4.4979 9.9145

JOB |

Energies

Energy Value Units
SCF Done: -1310.67144053 Eh
Zero-point correction 0.321315 Eh
Thermal correction to Energy 0.343502 Eh
Thermal correction to Enthalpy 0.344446 Eh
Thermal correction to Gibbs Free Energy 0.267543 Eh
Sum of electronic and zero-point Energies -1310.350126 Eh
Sum of electronic and thermal Energies -1310.327938 Eh
Sum of electronic and thermal Enthalpies -1310.326994 Eh
Sum of electronic and thermal Free Energies -1310.403897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6829 -0.2503 0.8398 8.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4078 -114.8624 -123.1383 -0.7956 -11.1695 4.2004

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