GENERAL INFO

Title: 000093397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 4 S 4
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: -2580.94767587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2297 -3.2059 -0.6221 3.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1672 -146.1394 -170.4197 0.0973 -0.5376 -0.2698

JOB |

Energies

Energy Value Units
SCF Done: -2580.94771194 Eh
Zero-point correction 0.342298 Eh
Thermal correction to Energy 0.374531 Eh
Thermal correction to Enthalpy 0.375475 Eh
Thermal correction to Gibbs Free Energy 0.275080 Eh
Sum of electronic and zero-point Energies -2580.605414 Eh
Sum of electronic and thermal Energies -2580.573181 Eh
Sum of electronic and thermal Enthalpies -2580.572237 Eh
Sum of electronic and thermal Free Energies -2580.672632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3376 -0.6804 0.7557 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6807 -183.3550 -170.5248 5.3397 -0.6418 1.2490

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