GENERAL INFO

Title: 000178609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 2 O 3 P 1 S 1
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: -1427.70044154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7810 1.3106 3.8642 4.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3496 -103.1830 -114.7740 1.7627 -0.8631 2.4742

JOB |

Energies

Energy Value Units
SCF Done: -1427.70045604 Eh
Zero-point correction 0.285398 Eh
Thermal correction to Energy 0.303869 Eh
Thermal correction to Enthalpy 0.304814 Eh
Thermal correction to Gibbs Free Energy 0.238316 Eh
Sum of electronic and zero-point Energies -1427.415058 Eh
Sum of electronic and thermal Energies -1427.396587 Eh
Sum of electronic and thermal Enthalpies -1427.395642 Eh
Sum of electronic and thermal Free Energies -1427.462140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0522 1.2729 -4.1349 4.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1764 -108.3256 -113.2678 7.7142 -3.6425 -2.5724

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