GENERAL INFO

Title: 000217082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O2PS4
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: -2545.37317780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3059 2.3984 2.2472 4.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8401 -140.5747 -154.5543 -3.7397 -9.2582 1.7536

JOB |

Energies

Energy Value Units
SCF Done: -2545.37314976 Eh
Zero-point correction 0.258081 Eh
Thermal correction to Energy 0.281603 Eh
Thermal correction to Enthalpy 0.282547 Eh
Thermal correction to Gibbs Free Energy 0.200667 Eh
Sum of electronic and zero-point Energies -2545.115069 Eh
Sum of electronic and thermal Energies -2545.091547 Eh
Sum of electronic and thermal Enthalpies -2545.090602 Eh
Sum of electronic and thermal Free Energies -2545.172483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4085 2.1881 2.3526 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4564 -140.0232 -152.7594 -1.1174 -11.5271 3.7709

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