GENERAL INFO

Title: 000125203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 3 O 7 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: -1627.69526968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0381 -6.4548 -2.5800 7.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4763 -106.4563 -125.0963 16.1669 20.3051 4.6611

JOB |

Energies

Energy Value Units
SCF Done: -1627.69522720 Eh
Zero-point correction 0.222392 Eh
Thermal correction to Energy 0.244424 Eh
Thermal correction to Enthalpy 0.245368 Eh
Thermal correction to Gibbs Free Energy 0.167077 Eh
Sum of electronic and zero-point Energies -1627.472836 Eh
Sum of electronic and thermal Energies -1627.450803 Eh
Sum of electronic and thermal Enthalpies -1627.449859 Eh
Sum of electronic and thermal Free Energies -1627.528150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0112 6.8932 0.9833 7.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1595 -105.3610 -125.0641 -16.6871 -16.2432 0.7762

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