GENERAL INFO

Title: 000265376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16NO5PS
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: -1445.50320473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -2.0609 0.7704 2.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2960 -107.8676 -107.1928 1.0650 1.3415 5.9873

JOB |

Energies

Energy Value Units
SCF Done: -1445.50317947 Eh
Zero-point correction 0.239243 Eh
Thermal correction to Energy 0.259575 Eh
Thermal correction to Enthalpy 0.260519 Eh
Thermal correction to Gibbs Free Energy 0.185272 Eh
Sum of electronic and zero-point Energies -1445.263936 Eh
Sum of electronic and thermal Energies -1445.243605 Eh
Sum of electronic and thermal Enthalpies -1445.242661 Eh
Sum of electronic and thermal Free Energies -1445.317907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1317 -0.6487 -2.0989 2.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1988 -106.5071 -108.5837 -0.0533 1.1375 -5.7410

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