GENERAL INFO

Title: 000084479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 4 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: -1384.61381051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1760 6.2826 0.2523 10.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8624 -140.3299 -150.8851 -17.2878 30.2638 -5.4701

JOB |

Energies

Energy Value Units
SCF Done: -1384.61377080 Eh
Zero-point correction 0.302991 Eh
Thermal correction to Energy 0.325834 Eh
Thermal correction to Enthalpy 0.326778 Eh
Thermal correction to Gibbs Free Energy 0.247083 Eh
Sum of electronic and zero-point Energies -1384.310780 Eh
Sum of electronic and thermal Energies -1384.287937 Eh
Sum of electronic and thermal Enthalpies -1384.286993 Eh
Sum of electronic and thermal Free Energies -1384.366688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0088 4.8606 -1.2553 10.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5566 -131.8637 -146.8048 21.4193 31.2194 11.6810

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