GENERAL INFO

Title: 000269925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N2PS2
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: -1718.12887653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5949 -2.7117 2.2621 3.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2699 -132.7955 -136.4124 2.0225 0.0665 0.0522

JOB |

Energies

Energy Value Units
SCF Done: -1718.12874584 Eh
Zero-point correction 0.360297 Eh
Thermal correction to Energy 0.380334 Eh
Thermal correction to Enthalpy 0.381278 Eh
Thermal correction to Gibbs Free Energy 0.309677 Eh
Sum of electronic and zero-point Energies -1717.768449 Eh
Sum of electronic and thermal Energies -1717.748412 Eh
Sum of electronic and thermal Enthalpies -1717.747468 Eh
Sum of electronic and thermal Free Energies -1717.819069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6136 -2.8668 -2.0561 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3555 -130.3347 -136.1022 -2.0385 0.7480 0.6485

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