GENERAL INFO

Title: 000169561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1 O 4 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: -1370.37397669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8347 -2.4218 0.4554 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1088 -88.2672 -105.9947 8.7267 15.3363 -0.9102

JOB |

Energies

Energy Value Units
SCF Done: -1370.37378878 Eh
Zero-point correction 0.236042 Eh
Thermal correction to Energy 0.255349 Eh
Thermal correction to Enthalpy 0.256294 Eh
Thermal correction to Gibbs Free Energy 0.184804 Eh
Sum of electronic and zero-point Energies -1370.137747 Eh
Sum of electronic and thermal Energies -1370.118439 Eh
Sum of electronic and thermal Enthalpies -1370.117495 Eh
Sum of electronic and thermal Free Energies -1370.188985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0950 1.9913 -0.1986 4.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0190 -87.2693 -108.7606 -8.2419 -14.0862 -0.7564

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