GENERAL INFO

Title: 000077394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 3 P 1 S 3
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: -2169.70897690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4336 0.3066 -1.4518 7.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9011 -129.0508 -129.5435 -0.5828 -1.5414 -5.7131

JOB |

Energies

Energy Value Units
SCF Done: -2169.70888856 Eh
Zero-point correction 0.291373 Eh
Thermal correction to Energy 0.315479 Eh
Thermal correction to Enthalpy 0.316423 Eh
Thermal correction to Gibbs Free Energy 0.233936 Eh
Sum of electronic and zero-point Energies -2169.417515 Eh
Sum of electronic and thermal Energies -2169.393409 Eh
Sum of electronic and thermal Enthalpies -2169.392465 Eh
Sum of electronic and thermal Free Energies -2169.474953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5035 -0.3817 1.0160 7.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0625 -128.2552 -130.9433 -3.8761 -3.3042 5.4072

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