GENERAL INFO

Title: 000034488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 1 O 4 P 1 S 2
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: -1767.16209032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 0.6037 -0.1554 1.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7577 -98.7201 -126.3744 -3.9237 1.9754 4.0584

JOB |

Energies

Energy Value Units
SCF Done: -1767.16200736 Eh
Zero-point correction 0.215057 Eh
Thermal correction to Energy 0.234319 Eh
Thermal correction to Enthalpy 0.235263 Eh
Thermal correction to Gibbs Free Energy 0.166263 Eh
Sum of electronic and zero-point Energies -1766.946951 Eh
Sum of electronic and thermal Energies -1766.927689 Eh
Sum of electronic and thermal Enthalpies -1766.926744 Eh
Sum of electronic and thermal Free Energies -1766.995744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4748 0.8465 -0.2603 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5993 -99.7529 -126.9396 -5.0895 2.9138 -0.4734

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