GENERAL INFO

Title: 000113814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 N 2 O 4 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: -1348.30844893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 3.2169 -2.1141 4.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2503 -92.1318 -96.9753 5.0670 7.1690 -0.8103

JOB |

Energies

Energy Value Units
SCF Done: -1348.30850463 Eh
Zero-point correction 0.218298 Eh
Thermal correction to Energy 0.236606 Eh
Thermal correction to Enthalpy 0.237550 Eh
Thermal correction to Gibbs Free Energy 0.169092 Eh
Sum of electronic and zero-point Energies -1348.090206 Eh
Sum of electronic and thermal Energies -1348.071899 Eh
Sum of electronic and thermal Enthalpies -1348.070955 Eh
Sum of electronic and thermal Free Energies -1348.139413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0562 3.9120 -0.3292 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9874 -92.3460 -95.8643 2.8206 8.4797 -2.8511

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