GENERAL INFO

Title: 000117417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 O 3 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: -1613.46292995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1557 -0.5130 -2.4567 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2116 -88.9609 -100.4893 4.2415 -4.4822 2.8075

JOB |

Energies

Energy Value Units
SCF Done: -1613.46295070 Eh
Zero-point correction 0.156285 Eh
Thermal correction to Energy 0.171710 Eh
Thermal correction to Enthalpy 0.172654 Eh
Thermal correction to Gibbs Free Energy 0.110714 Eh
Sum of electronic and zero-point Energies -1613.306665 Eh
Sum of electronic and thermal Energies -1613.291240 Eh
Sum of electronic and thermal Enthalpies -1613.290296 Eh
Sum of electronic and thermal Free Energies -1613.352237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3914 1.1653 -1.7096 4.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9129 -89.2221 -98.9194 -0.8186 7.6010 2.1523

Report data Creative Commons License
This HTML file Creative Commons License