GENERAL INFO

Title: 000115059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 4 S 2
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: -1410.74837581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 -0.7452 0.0082 0.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0202 -122.5253 -116.6056 -0.2089 25.4270 -0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1410.74835849 Eh
Zero-point correction 0.366351 Eh
Thermal correction to Energy 0.389495 Eh
Thermal correction to Enthalpy 0.390439 Eh
Thermal correction to Gibbs Free Energy 0.307182 Eh
Sum of electronic and zero-point Energies -1410.382007 Eh
Sum of electronic and thermal Energies -1410.358864 Eh
Sum of electronic and thermal Enthalpies -1410.357919 Eh
Sum of electronic and thermal Free Energies -1410.441176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 0.7452 -0.0102 0.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4330 -122.2994 -117.1926 0.1412 -25.1001 -0.0087

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