GENERAL INFO

Title: 000182150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118368
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: -1767.19655874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1584 -0.4996 1.4780 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3042 -106.8004 -121.8120 2.5493 6.9867 7.8925

JOB |

Energies

Energy Value Units
SCF Done: -1767.19642576 Eh
Zero-point correction 0.216040 Eh
Thermal correction to Energy 0.234982 Eh
Thermal correction to Enthalpy 0.235926 Eh
Thermal correction to Gibbs Free Energy 0.164454 Eh
Sum of electronic and zero-point Energies -1766.980386 Eh
Sum of electronic and thermal Energies -1766.961444 Eh
Sum of electronic and thermal Enthalpies -1766.960500 Eh
Sum of electronic and thermal Free Energies -1767.031971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9143 0.6652 1.9904 4.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6684 -110.3688 -121.0688 2.6887 -7.4536 -9.6550

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