GENERAL INFO

Title: 000086696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 4 P 1 S 4
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: -2603.48915352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4838 3.1271 -2.1170 3.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4947 -131.3207 -146.4170 8.6383 -6.0512 -1.4371

JOB |

Energies

Energy Value Units
SCF Done: -2603.48906857 Eh
Zero-point correction 0.263797 Eh
Thermal correction to Energy 0.290092 Eh
Thermal correction to Enthalpy 0.291036 Eh
Thermal correction to Gibbs Free Energy 0.201053 Eh
Sum of electronic and zero-point Energies -2603.225272 Eh
Sum of electronic and thermal Energies -2603.198977 Eh
Sum of electronic and thermal Enthalpies -2603.198033 Eh
Sum of electronic and thermal Free Energies -2603.288015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1364 3.0612 1.9609 3.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0677 -136.3701 -145.9828 -16.3633 -5.4195 0.0628

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